6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one

C22H35N5O — CID 171362688

IUPAC6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one
SMILESCN1CCC(CNc2ccc(CNC3CCC4CNC(=O)CC4C3)cn2)CC1
InChIInChI=1S/C22H35N5O/c1-27-8-6-16(7-9-27)12-24-21-5-2-17(14-25-21)13-23-20-4-3-18-15-26-22(28)11-19(18)10-20/h2,5,14,16,18-20,23H,3-4,6-13,15H2,1H3,(H,24,25)(H,26,28)
InChIKeyIVGBRZYJDQAEEH-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.23
Rot. Bonds6

About 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one

6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one (PubChem CID 171362688) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one
PubChem CID171362688
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one
SMILESCN1CCC(CNc2ccc(CNC3CCC4CNC(=O)CC4C3)cn2)CC1
InChIInChI=1S/C22H35N5O/c1-27-8-6-16(7-9-27)12-24-21-5-2-17(14-25-21)13-23-20-4-3-18-15-26-22(28)11-19(18)10-20/h2,5,14,16,18-20,23H,3-4,6-13,15H2,1H3,(H,24,25)(H,26,28)
InChIKeyIVGBRZYJDQAEEH-UHFFFAOYSA-N
XLogP2.23
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-methylpiperidin-4-yl)methylamino]pyrrolidin-2-one
CID 106184277
1,2-dimethyl-N-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-4-amine
CID 171362884
6-chloro-N-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methyl]-1H-indol-4-amine
CID 171362702
6-methoxy-N-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 174191875
5-[(1-methylpiperidin-4-yl)methylamino]piperidin-2-one
CID 63662590
5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 60856626
4-[5-[(cyclopropylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 80635605
5-[(cyclopropylamino)methyl]-N-(3-methyl-2-propan-2-ylbutyl)pyridin-2-amine
CID 102915278
5-[(cyclopropylamino)methyl]-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
CID 169284575
tert-butyl N-[5-[(1-methylpiperidin-4-yl)methylamino]-2-pyridinyl]carbamate
CID 107243097
4-[[(5-chloropyrazin-2-yl)amino]methyl]pyrrolidin-2-one
CID 130915006
3-[[(5-propyl-2-pyridinyl)amino]methyl]cyclobutane-1-carbaldehyde
CID 146537374

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
The IUPAC name of 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one (CID 171362688) is 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one.
What is the SMILES notation for 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
The canonical SMILES for 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one is CN1CCC(CNc2ccc(CNC3CCC4CNC(=O)CC4C3)cn2)CC1.
What is the InChIKey of 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
The InChIKey is IVGBRZYJDQAEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-27-8-6-16(7-9-27)12-24-21-5-2-17(14-25-21)13-23-20-4-3-18-15-26-22(28)11-19(18)10-20/h2,5,14,16,18-20,23H,3-4,6-13,15H2,1H3,(H,24,25)(H,26,28).
What are the key properties of 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one has a molecular weight of 385.56 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one is sourced from PubChem (CID 171362688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).