4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C23H29N5O2 — CID 155757123

IUPAC4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29N5O2/c1-24-23(29)20-14-26-22-19(9-11-25-22)21(20)27-17-4-3-12-28(13-10-17)15-16-5-7-18(30-2)8-6-16/h5-9,11,14,17H,3-4,10,12-13,15H2,1-2H3,(H,24,29)(H2,25,26,27)
InChIKeyLCLUMQWYCHVNMN-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.40
Rot. Bonds6

About 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155757123) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155757123
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29N5O2/c1-24-23(29)20-14-26-22-19(9-11-25-22)21(20)27-17-4-3-12-28(13-10-17)15-16-5-7-18(30-2)8-6-16/h5-9,11,14,17H,3-4,10,12-13,15H2,1-2H3,(H,24,29)(H2,25,26,27)
InChIKeyLCLUMQWYCHVNMN-UHFFFAOYSA-N
XLogP3.40
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 155757123) is 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is LCLUMQWYCHVNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-24-23(29)20-14-26-22-19(9-11-25-22)21(20)27-17-4-3-12-28(13-10-17)15-16-5-7-18(30-2)8-6-16/h5-9,11,14,17H,3-4,10,12-13,15H2,1-2H3,(H,24,29)(H2,25,26,27).
What are the key properties of 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-methoxyphenyl)methyl]azepan-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155757123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).