ISDA: 3B3M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JI1

IUPAC Name: 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C[C@@H]2CCNC2)nc1

InChI: InChI=1S/C10H14N2/c1-2-5-12-10(3-1)7-9-4-6-11-8-9/h1-3,5,9,11H,4,6-8H2/t9-/m0/s1

InChI Key: IPCCHDSTQIMBLA-VIFPVBQESA-N

Physiochemical Descriptor:

Formula: C13 H22 N4 O

Molecular weight: 250.340

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol
OpenEye OEToolkits	1.5.0	3-[[(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]amino]propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(N)cccc1CC2CNCC2NCCCO
SMILES_CANONICAL	CACTVS	3.341	Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1
SMILES	CACTVS	3.341	Nc1cccc(C[CH]2CNC[CH]2NCCCO)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCCO
SMILES	OpenEye OEToolkits	1.5.0	c1cc(nc(c1)N)CC2CNCC2NCCCO
InChI	InChI	1.03	InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1
InChIKey	InChI	1.03	SJAGNBCHAAJNEQ-CMPLNLGQSA-N

Chemical Database Mapping