4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

C30H33BrN4O3 — CID 177301535

IUPAC4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(C3CCN(Cc4cc5c(Br)ccnc5n4C)CC3)cc2)cc1OC
InChIInChI=1S/C30H33BrN4O3/c1-34-24(17-25-26(31)10-13-32-29(25)34)19-35-14-11-22(12-15-35)21-5-7-23(8-6-21)30(36)33-18-20-4-9-27(37-2)28(16-20)38-3/h4-10,13,16-17,22H,11-12,14-15,18-19H2,1-3H3,(H,33,36)
InChIKeyGXCBJHSRLDLWKN-UHFFFAOYSA-N
MW577.52 g/mol
LogP5.66
Rot. Bonds8

About 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 177301535) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
PubChem CID177301535
Molecular FormulaC30H33BrN4O3
Molecular Weight577.52 g/mol
Exact Mass576.17
IUPAC Name4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(C3CCN(Cc4cc5c(Br)ccnc5n4C)CC3)cc2)cc1OC
InChIInChI=1S/C30H33BrN4O3/c1-34-24(17-25-26(31)10-13-32-29(25)34)19-35-14-11-22(12-15-35)21-5-7-23(8-6-21)30(36)33-18-20-4-9-27(37-2)28(16-20)38-3/h4-10,13,16-17,22H,11-12,14-15,18-19H2,1-3H3,(H,33,36)
InChIKeyGXCBJHSRLDLWKN-UHFFFAOYSA-N
XLogP5.66
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
4-[1-[[4-(5-amino-6-methoxy-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354000
4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69240801
N,N-dimethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
CID 177354049
3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 55727960
N-[[4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108917
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)benzamide
CID 46393870
4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
CID 177353710
4-[1-[[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177353891
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxy-4-propan-2-yloxybenzamide
CID 56552055
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69242418
N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide
CID 69243088

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (CID 177301535) is 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(C3CCN(Cc4cc5c(Br)ccnc5n4C)CC3)cc2)cc1OC.
What is the InChIKey of 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The InChIKey is GXCBJHSRLDLWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-34-24(17-25-26(31)10-13-32-29(25)34)19-35-14-11-22(12-15-35)21-5-7-23(8-6-21)30(36)33-18-20-4-9-27(37-2)28(16-20)38-3/h4-10,13,16-17,22H,11-12,14-15,18-19H2,1-3H3,(H,33,36).
What are the key properties of 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 577.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 177301535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).