9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C36H37N5O3 — CID 69219243

About 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219243) has the molecular formula C36H37N5O3 and a molecular weight of 587.72 g/mol. Its IUPAC name is 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 69219243
• Molecular Formula: C36H37N5O3
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.29
• IUPAC Name: 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• SMILES: CCCCn1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c2ccncc21
• InChI: InChI=1S/C36H37N5O3/c1-2-3-15-41-24-31(29-12-14-37-23-35(29)41)26-5-10-30-33(22-26)38-32-11-4-25(21-34(32)39-36(30)42)13-18-44-28-8-6-27(7-9-28)40-16-19-43-20-17-40/h4-12,14,21-24,38H,2-3,13,15-20H2,1H3,(H,39,42)
• InChIKey: JMDCFLSJWFNHGM-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219243) is 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is CCCCn1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c2ccncc21.

What is the InChIKey of 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The InChIKey is JMDCFLSJWFNHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3/c1-2-3-15-41-24-31(29-12-14-37-23-35(29)41)26-5-10-30-33(22-26)38-32-11-4-25(21-34(32)39-36(30)42)13-18-44-28-8-6-27(7-9-28)40-16-19-43-20-17-40/h4-12,14,21-24,38H,2-3,13,15-20H2,1H3,(H,39,42).

What are the key properties of 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 587.72 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1-butylpyrrolo[2,3-c]pyridin-3-yl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69219243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).