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

C37H35N7O3 — CID 69219961

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

9-[1-(2-imidazol-1-ylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219961) has the molecular formula C37H35N7O3 and a molecular weight of 625.73 g/mol. Its IUPAC name is 9-[1-(2-imidazol-1-ylethyl)pyrrolo[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-(2-imidazol-1-ylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 69219961
• Molecular Formula: C37H35N7O3
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.28
• IUPAC Name: 9-[1-(2-imidazol-1-ylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• SMILES: O=C1Nc2cc(CCOc3ccc(N4CCOCC4)cc3)ccc2Nc2cc(-c3cn(CCn4ccnc4)c4cnccc34)ccc21
• InChI: InChI=1S/C37H35N7O3/c45-37-31-7-2-27(32-24-44(15-14-42-13-12-39-25-42)36-23-38-11-9-30(32)36)22-34(31)40-33-8-1-26(21-35(33)41-37)10-18-47-29-5-3-28(4-6-29)43-16-19-46-20-17-43/h1-9,11-13,21-25,40H,10,14-20H2,(H,41,45)
• InChIKey: LRROCNXCAZSGDI-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 98.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2-imidazol-1-ylethyl)pyrrolo[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-(2-imidazol-1-ylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219961) is 9-[1-(2-imidazol-1-ylethyl)pyrrolo[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-(2-imidazol-1-ylethyl)pyrrolo[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-(2-imidazol-1-ylethyl)pyrrolo[2,3-c]pyridin-3-yl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2cc(CCOc3ccc(N4CCOCC4)cc3)ccc2Nc2cc(-c3cn(CCn4ccnc4)c4cnccc34)ccc21.

What is the InChIKey of 9-[1-(2-imidazol-1-ylethyl)pyrrolo[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 LRROCNXCAZSGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O3/c45-37-31-7-2-27(32-24-44(15-14-42-13-12-39-25-42)36-23-38-11-9-30(32)36)22-34(31)40-33-8-1-26(21-35(33)41-37)10-18-47-29-5-3-28(4-6-29)43-16-19-46-20-17-43/h1-9,11-13,21-25,40H,10,14-20H2,(H,41,45).

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

9-[1-(2-imidazol-1-ylethyl)pyrrolo[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 625.73 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-(2-imidazol-1-ylethyl)pyrrolo[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 69219961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).