benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

C32H36N6O4 — CID 150014817

IUPACbenzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCC(C(=O)Nc1ccccc1)N1C(=O)C(NC(=O)OCc2ccccc2)N=C(CN2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C32H36N6O4/c1-23(30(39)33-25-13-7-4-8-14-25)38-28-16-10-9-15-26(28)27(21-37-19-17-36(2)18-20-37)34-29(31(38)40)35-32(41)42-22-24-11-5-3-6-12-24/h3-16,23,29H,17-22H2,1-2H3,(H,33,39)(H,35,41)
InChIKeyDEAQQFJWBDLLJQ-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.35
Rot. Bonds8

About benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 150014817) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID150014817
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Namebenzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCC(C(=O)Nc1ccccc1)N1C(=O)C(NC(=O)OCc2ccccc2)N=C(CN2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C32H36N6O4/c1-23(30(39)33-25-13-7-4-8-14-25)38-28-16-10-9-15-26(28)27(21-37-19-17-36(2)18-20-37)34-29(31(38)40)35-32(41)42-22-24-11-5-3-6-12-24/h3-16,23,29H,17-22H2,1-2H3,(H,33,39)(H,35,41)
InChIKeyDEAQQFJWBDLLJQ-UHFFFAOYSA-N
XLogP3.35
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (CID 150014817) is benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is CC(C(=O)Nc1ccccc1)N1C(=O)C(NC(=O)OCc2ccccc2)N=C(CN2CCN(C)CC2)c2ccccc21.
What is the InChIKey of benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is DEAQQFJWBDLLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-23(30(39)33-25-13-7-4-8-14-25)38-28-16-10-9-15-26(28)27(21-37-19-17-36(2)18-20-37)34-29(31(38)40)35-32(41)42-22-24-11-5-3-6-12-24/h3-16,23,29H,17-22H2,1-2H3,(H,33,39)(H,35,41).
What are the key properties of benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1-anilino-1-oxopropan-2-yl)-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 150014817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).