1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea

C30H40N6O2 — CID 15840125

About 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea

1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 15840125) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
• PubChem CID: 15840125
• Molecular Formula: C30H40N6O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.32
• IUPAC Name: 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
• SMILES: CCCN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCN(C)CC3)c2)N=C(C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C30H40N6O2/c1-3-16-36-26-15-8-7-14-25(26)27(22-10-5-4-6-11-22)32-28(29(36)37)33-30(38)31-23-12-9-13-24(21-23)35-19-17-34(2)18-20-35/h7-9,12-15,21-22,28H,3-6,10-11,16-20H2,1-2H3,(H2,31,33,38)/t28-/m0/s1
• InChIKey: SWYRKDCSAMWCJJ-NDEPHWFRSA-N
• XLogP: 4.71
• TPSA: 80.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

The IUPAC name of 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (CID 15840125) is 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

The canonical SMILES for 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is CCCN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCN(C)CC3)c2)N=C(C2CCCCC2)c2ccccc21.

What is the InChIKey of 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

The InChIKey is SWYRKDCSAMWCJJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-3-16-36-26-15-8-7-14-25(26)27(22-10-5-4-6-11-22)32-28(29(36)37)33-30(38)31-23-12-9-13-24(21-23)35-19-17-34(2)18-20-35/h7-9,12-15,21-22,28H,3-6,10-11,16-20H2,1-2H3,(H2,31,33,38)/t28-/m0/s1.

What are the key properties of 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 516.69 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 15840125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).