[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen

C36H50ClN5O4 — CID 158739960

IUPAC[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc(C)c1Cl.[H][H]
InChIInChI=1S/C36H48ClN5O4.H2/c1-24-21-26(22-25(2)33(24)37)23-32(34(43)40-16-9-28(10-17-40)27-7-14-38-15-8-27)46-36(45)41-18-12-30(13-19-41)42-20-11-29-5-3-4-6-31(29)39-35(42)44;/h3-6,21-22,27-28,30,32,38H,7-20,23H2,1-2H3,(H,39,44);1H/t32-;/m1./s1
InChIKeyIMDXVYHZQMXTET-RYWNGCACSA-N
MW652.28 g/mol
LogP6.04
Rot. Bonds6

About [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen

[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen (PubChem CID 158739960) has the molecular formula C36H50ClN5O4 and a molecular weight of 652.28 g/mol. Its IUPAC name is [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen
PubChem CID158739960
Molecular FormulaC36H50ClN5O4
Molecular Weight652.28 g/mol
Exact Mass651.36
IUPAC Name[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc(C)c1Cl.[H][H]
InChIInChI=1S/C36H48ClN5O4.H2/c1-24-21-26(22-25(2)33(24)37)23-32(34(43)40-16-9-28(10-17-40)27-7-14-38-15-8-27)46-36(45)41-18-12-30(13-19-41)42-20-11-29-5-3-4-6-31(29)39-35(42)44;/h3-6,21-22,27-28,30,32,38H,7-20,23H2,1-2H3,(H,39,44);1H/t32-;/m1./s1
InChIKeyIMDXVYHZQMXTET-RYWNGCACSA-N
XLogP6.04
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.28
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11600015
[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301988
[3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302219
[3-(3,5-dibromo-4-methylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301581
[(2R)-3-(4-hydroxy-3-methylphenyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 163732722
[(2R)-3-(3-bromo-5-methylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 70993024
2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 143294729
[(2R)-3-(8-methylimidazo[1,2-a]pyridin-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258362
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 158768967
[3-(3,5-dichloro-4-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301853
[3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301574
[(2R)-3-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 25008810

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen?
The IUPAC name of [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen (CID 158739960) is [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc(C)c1Cl.[H][H].
What is the InChIKey of [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen?
The InChIKey is IMDXVYHZQMXTET-RYWNGCACSA-N. The full InChI is InChI=1S/C36H48ClN5O4.H2/c1-24-21-26(22-25(2)33(24)37)23-32(34(43)40-16-9-28(10-17-40)27-7-14-38-15-8-27)46-36(45)41-18-12-30(13-19-41)42-20-11-29-5-3-4-6-31(29)39-35(42)44;/h3-6,21-22,27-28,30,32,38H,7-20,23H2,1-2H3,(H,39,44);1H/t32-;/m1./s1.
What are the key properties of [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen?
[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen has a molecular weight of 652.28 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 158739960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).