ISDA: 5RJV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UVD

IUPAC Name: methyl {4-[(pyridin-4-yl)methyl]phenyl}carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2ccncc2)cc1

InChI: InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2

InChI Key: DBOLXXRVIFGDTI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 N2 O2

Molecular weight: 242.273

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	methyl {4-[(pyridin-4-yl)methyl]phenyl}carbamate
OpenEye OEToolkits	2.0.7	methyl ~{N}-[4-(pyridin-4-ylmethyl)phenyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2ccc(Cc1ccc(cc1)NC(OC)=O)cc2
InChI	InChI	1.03	InChI=1S/C14H14N2O2/c1-18-14(17)16-13-4-2-11(3-5-13)10-12-6-8-15-9-7-12/h2-9H,10H2,1H3,(H,16,17)
InChIKey	InChI	1.03	ZWUBZIQOXMHHOZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)Nc1ccc(Cc2ccncc2)cc1
SMILES	CACTVS	3.385	COC(=O)Nc1ccc(Cc2ccncc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)Nc1ccc(cc1)Cc2ccncc2
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)Nc1ccc(cc1)Cc2ccncc2

Chemical Database Mapping

Database	Reference ID
PubChem	673870
ZINC	ZINC000000036068