7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one

C28H34N6O3 — CID 59292048

IUPAC7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one
SMILESCOc1ccc(CNc2ncc3[nH]c(=O)n([C@H]4CN(Cc5ccccc5)CC[C@H]4C)c3c2N)cc1OC
InChIInChI=1S/C28H34N6O3/c1-18-11-12-33(16-19-7-5-4-6-8-19)17-22(18)34-26-21(32-28(34)35)15-31-27(25(26)29)30-14-20-9-10-23(36-2)24(13-20)37-3/h4-10,13,15,18,22H,11-12,14,16-17,29H2,1-3H3,(H,30,31)(H,32,35)/t18-,22+/m1/s1
InChIKeyDTSJCGSMSUIWIW-GCJKJVERSA-N
MW502.62 g/mol
LogP4.02
Rot. Bonds8

About 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one

7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one (PubChem CID 59292048) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one
PubChem CID59292048
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one
SMILESCOc1ccc(CNc2ncc3[nH]c(=O)n([C@H]4CN(Cc5ccccc5)CC[C@H]4C)c3c2N)cc1OC
InChIInChI=1S/C28H34N6O3/c1-18-11-12-33(16-19-7-5-4-6-8-19)17-22(18)34-26-21(32-28(34)35)15-31-27(25(26)29)30-14-20-9-10-23(36-2)24(13-20)37-3/h4-10,13,15,18,22H,11-12,14,16-17,29H2,1-3H3,(H,30,31)(H,32,35)/t18-,22+/m1/s1
InChIKeyDTSJCGSMSUIWIW-GCJKJVERSA-N
XLogP4.02
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one
CID 59291992
12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one
CID 59292034
ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 68590530
12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
CID 58078746
N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane
CID 160550746
1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
CID 142128624
[7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol
CID 58078646
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
1-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]pyrazol-4-amine
CID 113224396
1-benzyl-N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159260
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one (CID 59292048) is 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one is COc1ccc(CNc2ncc3[nH]c(=O)n([C@H]4CN(Cc5ccccc5)CC[C@H]4C)c3c2N)cc1OC.
What is the InChIKey of 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one?
The InChIKey is DTSJCGSMSUIWIW-GCJKJVERSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-18-11-12-33(16-19-7-5-4-6-8-19)17-22(18)34-26-21(32-28(34)35)15-31-27(25(26)29)30-14-20-9-10-23(36-2)24(13-20)37-3/h4-10,13,15,18,22H,11-12,14,16-17,29H2,1-3H3,(H,30,31)(H,32,35)/t18-,22+/m1/s1.
What are the key properties of 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one?
7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one has a molecular weight of 502.62 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 59292048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).