3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide

C27H28N6O3 — CID 70318588

IUPAC3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(N)c2)nc2cc(C(=O)N3CCc4ccccc4C3)cnc21
InChIInChI=1S/C27H28N6O3/c1-36-13-5-11-33-24-23(30-27(33)31-25(34)19-8-4-9-22(28)14-19)15-21(16-29-24)26(35)32-12-10-18-6-2-3-7-20(18)17-32/h2-4,6-9,14-16H,5,10-13,17,28H2,1H3,(H,30,31,34)
InChIKeyJQCLMWQOOWGRTI-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.50
Rot. Bonds7

About 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide

3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide (PubChem CID 70318588) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
PubChem CID70318588
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(N)c2)nc2cc(C(=O)N3CCc4ccccc4C3)cnc21
InChIInChI=1S/C27H28N6O3/c1-36-13-5-11-33-24-23(30-27(33)31-25(34)19-8-4-9-22(28)14-19)15-21(16-29-24)26(35)32-12-10-18-6-2-3-7-20(18)17-32/h2-4,6-9,14-16H,5,10-13,17,28H2,1H3,(H,30,31,34)
InChIKeyJQCLMWQOOWGRTI-UHFFFAOYSA-N
XLogP3.50
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70319093
3-amino-N-[6-(4-hydroxypiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70319496
3-amino-N-[6-(3-hydroxypiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318590
3-amino-N-[3-(3-methoxypropyl)-6-(2-methylpyrrolidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318294
3-amino-N-[6-[(3S)-3-methoxypiperidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318198
3-ethynyl-N-[3-(3-methoxypropyl)-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 15950359
2-[(3-aminobenzoyl)amino]-N-ethyl-3-(3-methoxypropyl)-N-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 70317721
3-amino-N-[5-(azetidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70317654
3-amino-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70317368
3-cyano-N-[3-(3-methoxypropyl)-6-[(3R)-3-methoxypyrrolidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide
CID 59742963
3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 69105372
3-cyano-N-[3-(3-methoxypropyl)-6-(2-methylpyrrolidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 59742912

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
The IUPAC name of 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide (CID 70318588) is 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide.
What is the SMILES notation for 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
The canonical SMILES for 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide is COCCCn1c(NC(=O)c2cccc(N)c2)nc2cc(C(=O)N3CCc4ccccc4C3)cnc21.
What is the InChIKey of 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
The InChIKey is JQCLMWQOOWGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-36-13-5-11-33-24-23(30-27(33)31-25(34)19-8-4-9-22(28)14-19)15-21(16-29-24)26(35)32-12-10-18-6-2-3-7-20(18)17-32/h2-4,6-9,14-16H,5,10-13,17,28H2,1H3,(H,30,31,34).
What are the key properties of 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide has a molecular weight of 484.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide is sourced from PubChem (CID 70318588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).