[7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol

C29H35N5O3 — CID 58078646

IUPAC[7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol
SMILESCOc1ccc(Cn2cnc3c(N[C@H]4CN(Cc5ccccc5)CC[C@H]4C)c(CO)cnc32)cc1OC
InChIInChI=1S/C29H35N5O3/c1-20-11-12-33(15-21-7-5-4-6-8-21)17-24(20)32-27-23(18-35)14-30-29-28(27)31-19-34(29)16-22-9-10-25(36-2)26(13-22)37-3/h4-10,13-14,19-20,24,35H,11-12,15-18H2,1-3H3,(H,30,32)/t20-,24+/m1/s1
InChIKeyMGIXHPFHVAJYSX-YKSBVNFPSA-N
MW501.63 g/mol
LogP4.31
Rot. Bonds9

About [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol

[7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol (PubChem CID 58078646) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol.

Molecular Properties

Compound Name[7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol
PubChem CID58078646
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name[7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol
SMILESCOc1ccc(Cn2cnc3c(N[C@H]4CN(Cc5ccccc5)CC[C@H]4C)c(CO)cnc32)cc1OC
InChIInChI=1S/C29H35N5O3/c1-20-11-12-33(15-21-7-5-4-6-8-21)17-24(20)32-27-23(18-35)14-30-29-28(27)31-19-34(29)16-22-9-10-25(36-2)26(13-22)37-3/h4-10,13-14,19-20,24,35H,11-12,15-18H2,1-3H3,(H,30,32)/t20-,24+/m1/s1
InChIKeyMGIXHPFHVAJYSX-YKSBVNFPSA-N
XLogP4.31
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol with MolForge

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Related Compounds

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
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
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
ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 68590530
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate;hydrochloride
CID 56832345
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
1-benzyl-N-[1-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-amine
CID 113223845
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913068
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carbohydrazide
CID 54848264

Frequently Asked Questions

What is the IUPAC name of [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol?
The IUPAC name of [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) is [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol.
What is the SMILES notation for [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol?
The canonical SMILES for [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol is COc1ccc(Cn2cnc3c(N[C@H]4CN(Cc5ccccc5)CC[C@H]4C)c(CO)cnc32)cc1OC.
What is the InChIKey of [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol?
The InChIKey is MGIXHPFHVAJYSX-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-20-11-12-33(15-21-7-5-4-6-8-21)17-24(20)32-27-23(18-35)14-30-29-28(27)31-19-34(29)16-22-9-10-25(36-2)26(13-22)37-3/h4-10,13-14,19-20,24,35H,11-12,15-18H2,1-3H3,(H,30,32)/t20-,24+/m1/s1.
What are the key properties of [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol?
[7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol has a molecular weight of 501.63 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol is sourced from PubChem (CID 58078646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).