5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine

C29H29N9 — CID 123315683

About 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine

5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine (PubChem CID 123315683) has the molecular formula C29H29N9 and a molecular weight of 503.61 g/mol. Its IUPAC name is 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine.

Molecular Properties

• Compound Name: 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine
• PubChem CID: 123315683
• Molecular Formula: C29H29N9
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.25
• IUPAC Name: 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine
• SMILES: Cc1cn(-c2cncc3[nH]c(C4=NCCCc5ncc(-c6cncc(CN7CCCC7)c6)cc54)nc23)cn1
• InChI: InChI=1S/C29H29N9/c1-19-16-38(18-34-19)26-15-31-14-25-28(26)36-29(35-25)27-23-10-22(13-33-24(23)5-4-6-32-27)21-9-20(11-30-12-21)17-37-7-2-3-8-37/h9-16,18H,2-8,17H2,1H3,(H,35,36)
• InChIKey: KPEGNPVBGGZCNE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 100.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine?

The IUPAC name of 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine (CID 123315683) is 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine.

What is the SMILES notation for 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine?

The canonical SMILES for 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine is Cc1cn(-c2cncc3[nH]c(C4=NCCCc5ncc(-c6cncc(CN7CCCC7)c6)cc54)nc23)cn1.

What is the InChIKey of 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine?

The InChIKey is KPEGNPVBGGZCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9/c1-19-16-38(18-34-19)26-15-31-14-25-28(26)36-29(35-25)27-23-10-22(13-33-24(23)5-4-6-32-27)21-9-20(11-30-12-21)17-37-7-2-3-8-37/h9-16,18H,2-8,17H2,1H3,(H,35,36).

What are the key properties of 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine?

5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine has a molecular weight of 503.61 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine is sourced from PubChem (CID 123315683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).