ISDA: 15OF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DUC

IUPAC Name: (3S,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCCC2)c2cc[nH]c2n1

InChI: InChI=1S/C11H14N4/c1-2-6-15(7-3-1)11-9-4-5-12-10(9)13-8-14-11/h4-5,8H,1-3,6-7H2,(H,12,13,14)

InChI Key: CCLPCRBBSXRSNQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 N4 O2

Molecular weight: 260.292

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(3~{S},5~{S})-5-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C1CN(CC(C)C1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H16N4O2/c1-8-4-9(13(18)19)6-17(5-8)12-10-2-3-14-11(10)15-7-16-12/h2-3,7-9H,4-6H2,1H3,(H,18,19)(H,14,15,16)/t8-,9-/m0/s1
InChIKey	InChI	1.06	DRWWXUFDLUGMNF-IUCAKERBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@@H](CN(C1)c2ncnc3[nH]ccc23)C(O)=O
SMILES	CACTVS	3.385	C[CH]1C[CH](CN(C1)c2ncnc3[nH]ccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1C[C@@H](CN(C1)c2c3cc[nH]c3ncn2)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CC(CN(C1)c2c3cc[nH]c3ncn2)C(=O)O