[4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone

C40H35N5O2 — CID 10282559

About [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone

[4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (PubChem CID 10282559) has the molecular formula C40H35N5O2 and a molecular weight of 617.75 g/mol. Its IUPAC name is [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
• PubChem CID: 10282559
• Molecular Formula: C40H35N5O2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.28
• IUPAC Name: [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
• SMILES: Cc1ccc(-c2ccc(C(=O)N3Cc4ccc(C(=O)N5CCN(c6ccncc6)CC5)n4Cc4ccccc43)cc2)c2ccccc12
• InChI: InChI=1S/C40H35N5O2/c1-28-10-16-35(36-8-4-3-7-34(28)36)29-11-13-30(14-12-29)39(46)45-27-33-15-17-38(44(33)26-31-6-2-5-9-37(31)45)40(47)43-24-22-42(23-25-43)32-18-20-41-21-19-32/h2-21H,22-27H2,1H3
• InChIKey: AQHYLVCMWDPARC-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?

The IUPAC name of [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (CID 10282559) is [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.

What is the SMILES notation for [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?

The canonical SMILES for [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is Cc1ccc(-c2ccc(C(=O)N3Cc4ccc(C(=O)N5CCN(c6ccncc6)CC5)n4Cc4ccccc43)cc2)c2ccccc12.

What is the InChIKey of [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?

The InChIKey is AQHYLVCMWDPARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5O2/c1-28-10-16-35(36-8-4-3-7-34(28)36)29-11-13-30(14-12-29)39(46)45-27-33-15-17-38(44(33)26-31-6-2-5-9-37(31)45)40(47)43-24-22-42(23-25-43)32-18-20-41-21-19-32/h2-21H,22-27H2,1H3.

What are the key properties of [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?

[4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone has a molecular weight of 617.75 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is sourced from PubChem (CID 10282559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).