Structural Complex
Chemical ID: H6A
IUPAC Name: 2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2c([C@H](OCCN3CCCCC3)c3ccccc3)cnn2-c2ccccn2)cc1
InChI: InChI=1S/C28H30N4O/c1-4-12-23(13-5-1)27-25(22-30-32(27)26-16-8-9-17-29-26)28(24-14-6-2-7-15-24)33-21-20-31-18-10-3-11-19-31/h1-2,4-9,12-17,22,28H,3,10-11,18-21H2/t28-/m1/s1
InChI Key: DUZHNBPBYWREEN-MUUNZHRXSA-N
Physiochemical Descriptor:
Formula: C29 H30 N4 O3
Molecular weight: 482.574
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 12.01 2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.6 2-[5-phenyl-4-[(~{R})-phenyl(2-piperidin-1-ylethoxy)methyl]pyrazol-1-yl]pyridine-4-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(=O)(O)c1ccnc(c1)n3c(c2ccccc2)c(cn3)C(c4ccccc4)OCCN5CCCCC5
InChI InChI 1.03 InChI=1S/C29H30N4O3/c34-29(35)24-14-15-30-26(20-24)33-27(22-10-4-1-5-11-22)25(21-31-33)28(23-12-6-2-7-13-23)36-19-18-32-16-8-3-9-17-32/h1-2,4-7,10-15,20-21,28H,3,8-9,16-19H2,(H,34,35)/t28-/m1/s1
InChIKey InChI 1.03 HAJRSCRWEDXEKU-MUUNZHRXSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccnc(c1)n2ncc([C@H](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5
SMILES CACTVS 3.385 OC(=O)c1ccnc(c1)n2ncc([CH](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)[C@@H](c4ccccc4)OCCN5CCCCC5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)C(c4ccccc4)OCCN5CCCCC5
Chemical Database Mapping
Database Reference ID
PubChem 138393321
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