2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone

C21H24N6O3 — CID 176502359

IUPAC2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2cnc3c(c2)ncn3Cc2cccnc2)CC1
InChIInChI=1S/C21H24N6O3/c1-30-14-19(28)25-6-3-7-26(9-8-25)21(29)17-10-18-20(23-12-17)27(15-24-18)13-16-4-2-5-22-11-16/h2,4-5,10-12,15H,3,6-9,13-14H2,1H3
InChIKeyJJLSANJGEVITLE-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.20
Rot. Bonds5

About 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone

2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 176502359) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID176502359
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2cnc3c(c2)ncn3Cc2cccnc2)CC1
InChIInChI=1S/C21H24N6O3/c1-30-14-19(28)25-6-3-7-26(9-8-25)21(29)17-10-18-20(23-12-17)27(15-24-18)13-16-4-2-5-22-11-16/h2,4-5,10-12,15H,3,6-9,13-14H2,1H3
InChIKeyJJLSANJGEVITLE-UHFFFAOYSA-N
XLogP1.20
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 175641326
[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 176505498
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 175645040
(3-cyclopentylimidazo[4,5-b]pyridin-6-yl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 176500396
2-(2-methoxyethoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 103606916
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70787566
N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176501362
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
4-[1-(3-benzylimidazo[4,5-b]pyridine-6-carbonyl)piperidin-4-yl]-1H-pyridin-2-one
CID 176506848
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 176502359) is 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(C(=O)c2cnc3c(c2)ncn3Cc2cccnc2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is JJLSANJGEVITLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-30-14-19(28)25-6-3-7-26(9-8-25)21(29)17-10-18-20(23-12-17)27(15-24-18)13-16-4-2-5-22-11-16/h2,4-5,10-12,15H,3,6-9,13-14H2,1H3.
What are the key properties of 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone?
2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 408.46 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 176502359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).