5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C31H34ClN3O5 — CID 10303235

About 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10303235) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 10303235
• Molecular Formula: C31H34ClN3O5
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.22
• IUPAC Name: 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: COc1cc(C2=CCCCC2)c(Cl)cc1C(=O)N1Cc2ccc(C(=O)N(C)CC(O)CO)n2Cc2ccccc21
• InChI: InChI=1S/C31H34ClN3O5/c1-33(18-23(37)19-36)31(39)28-13-12-22-17-35(27-11-7-6-10-21(27)16-34(22)28)30(38)25-14-26(32)24(15-29(25)40-2)20-8-4-3-5-9-20/h6-8,10-15,23,36-37H,3-5,9,16-19H2,1-2H3
• InChIKey: SXPOALLBSWFLAG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 95.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The IUPAC name of 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10303235) is 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

What is the SMILES notation for 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The canonical SMILES for 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is COc1cc(C2=CCCCC2)c(Cl)cc1C(=O)N1Cc2ccc(C(=O)N(C)CC(O)CO)n2Cc2ccccc21.

What is the InChIKey of 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The InChIKey is SXPOALLBSWFLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-33(18-23(37)19-36)31(39)28-13-12-22-17-35(27-11-7-6-10-21(27)16-34(22)28)30(38)25-14-26(32)24(15-29(25)40-2)20-8-4-3-5-9-20/h6-8,10-15,23,36-37H,3-5,9,16-19H2,1-2H3.

What are the key properties of 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 564.08 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-4-(cyclohexen-1-yl)-2-methoxybenzoyl]-N-(2,3-dihydroxypropyl)-N-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10303235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).