2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C24H30N4O3 — CID 53161277

IUPAC2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2ccc3ccc(N4CCCCCC4)nc32)cc1OC
InChIInChI=1S/C24H30N4O3/c1-30-20-9-7-18(15-21(20)31-2)16-25-23(29)17-28-14-11-19-8-10-22(26-24(19)28)27-12-5-3-4-6-13-27/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3,(H,25,29)
InChIKeyCEGQELMRNIRCOB-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.75
Rot. Bonds7

About 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 53161277) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID53161277
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2ccc3ccc(N4CCCCCC4)nc32)cc1OC
InChIInChI=1S/C24H30N4O3/c1-30-20-9-7-18(15-21(20)31-2)16-25-23(29)17-28-14-11-19-8-10-22(26-24(19)28)27-12-5-3-4-6-13-27/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3,(H,25,29)
InChIKeyCEGQELMRNIRCOB-UHFFFAOYSA-N
XLogP3.75
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109123466
N-[(3-methylphenyl)methyl]-2-(6-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl)acetamide
CID 53161279
N-[(3,4-dimethoxyphenyl)methyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 109111768
N-cyclopentyl-2-(6-piperidin-1-ylpyrrolo[2,3-b]pyridin-1-yl)acetamide
CID 53161251
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
3,4-dimethoxy-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]ethyl]benzamide
CID 38529032
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109003193
N-[6-(azepan-1-yl)-3-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113015910
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 73253839
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111201127
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 112922785

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 53161277) is 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCCCCC4)nc32)cc1OC.
What is the InChIKey of 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is CEGQELMRNIRCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-30-20-9-7-18(15-21(20)31-2)16-25-23(29)17-28-14-11-19-8-10-22(26-24(19)28)27-12-5-3-4-6-13-27/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3,(H,25,29).
What are the key properties of 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 53161277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).