3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide

C29H30Cl2N6O2 — CID 46947800

About 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide

3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide (PubChem CID 46947800) has the molecular formula C29H30Cl2N6O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide
• PubChem CID: 46947800
• Molecular Formula: C29H30Cl2N6O2
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.18
• IUPAC Name: 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide
• SMILES: CN1C(=O)C(Cc2ccccc2Cl)N=C(c2ccc(N3CCN(CCC(N)=O)CC3)nc2)c2cc(Cl)ccc21
• InChI: InChI=1S/C29H30Cl2N6O2/c1-35-25-8-7-21(30)17-22(25)28(34-24(29(35)39)16-19-4-2-3-5-23(19)31)20-6-9-27(33-18-20)37-14-12-36(13-15-37)11-10-26(32)38/h2-9,17-18,24H,10-16H2,1H3,(H2,32,38)
• InChIKey: BRLSZRMGMSHREF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 95.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide?

The IUPAC name of 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide (CID 46947800) is 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide.

What is the SMILES notation for 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide?

The canonical SMILES for 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide is CN1C(=O)C(Cc2ccccc2Cl)N=C(c2ccc(N3CCN(CCC(N)=O)CC3)nc2)c2cc(Cl)ccc21.

What is the InChIKey of 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide?

The InChIKey is BRLSZRMGMSHREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O2/c1-35-25-8-7-21(30)17-22(25)28(34-24(29(35)39)16-19-4-2-3-5-23(19)31)20-6-9-27(33-18-20)37-14-12-36(13-15-37)11-10-26(32)38/h2-9,17-18,24H,10-16H2,1H3,(H2,32,38).

What are the key properties of 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide?

3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide has a molecular weight of 565.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-pyridinyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 46947800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).