ISDA: 5QBI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D8P

IUPAC Name: [(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc2c(c1)CNCCCN2

InChI: InChI=1S/C9H13N3/c1-3-8-7-10-4-2-6-12-9(8)11-5-1/h1,3,5,10H,2,4,6-7H2,(H,11,12)

InChI Key: ANBOBPCZVWDJAJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H19 N3 O

Molecular weight: 221.299

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
OpenEye OEToolkits	2.0.6	[(2~{S})-1,9-dimethyl-3,4,5,6-tetrahydro-2~{H}-pyrido[2,3-b][1,5]diazocin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21CNCCC(N(c1nc(cc2)C)C)CO
InChI	InChI	1.03	InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1
InChIKey	InChI	1.03	SQWOYWAMWYZLDY-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CN1[C@H](CO)CCNCc2ccc(C)nc12
SMILES	CACTVS	3.385	CN1[CH](CO)CCNCc2ccc(C)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc2c(n1)N([C@@H](CCNC2)CO)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(n1)N(C(CCNC2)CO)C

Chemical Database Mapping

Database	Reference ID
PubChem	75529274
ZINC	ZINC000225395158