[(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H48N6O6 — CID 11513107

IUPAC[(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCCCC3)CC2)cc2oc(=O)n(C)c12
InChIInChI=1S/C37H48N6O6/c1-25-22-26(23-31-33(25)39(2)36(46)48-31)24-32(34(44)41-20-18-40(19-21-41)28-9-4-3-5-10-28)49-37(47)42-15-13-29(14-16-42)43-17-12-27-8-6-7-11-30(27)38-35(43)45/h6-8,11,22-23,28-29,32H,3-5,9-10,12-21,24H2,1-2H3,(H,38,45)/t32-/m1/s1
InChIKeyAWSJWOMTJZTITD-JGCGQSQUSA-N
MW672.83 g/mol
LogP4.52
Rot. Bonds6

About [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 11513107) has the molecular formula C37H48N6O6 and a molecular weight of 672.83 g/mol. Its IUPAC name is [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID11513107
Molecular FormulaC37H48N6O6
Molecular Weight672.83 g/mol
Exact Mass672.36
IUPAC Name[(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCCCC3)CC2)cc2oc(=O)n(C)c12
InChIInChI=1S/C37H48N6O6/c1-25-22-26(23-31-33(25)39(2)36(46)48-31)24-32(34(44)41-20-18-40(19-21-41)28-9-4-3-5-10-28)49-37(47)42-15-13-29(14-16-42)43-17-12-27-8-6-7-11-30(27)38-35(43)45/h6-8,11,22-23,28-29,32H,3-5,9-10,12-21,24H2,1-2H3,(H,38,45)/t32-/m1/s1
InChIKeyAWSJWOMTJZTITD-JGCGQSQUSA-N
XLogP4.52
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.83
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 11513107) is [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCCCC3)CC2)cc2oc(=O)n(C)c12.
What is the InChIKey of [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is AWSJWOMTJZTITD-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H48N6O6/c1-25-22-26(23-31-33(25)39(2)36(46)48-31)24-32(34(44)41-20-18-40(19-21-41)28-9-4-3-5-10-28)49-37(47)42-15-13-29(14-16-42)43-17-12-27-8-6-7-11-30(27)38-35(43)45/h6-8,11,22-23,28-29,32H,3-5,9-10,12-21,24H2,1-2H3,(H,38,45)/t32-/m1/s1.
What are the key properties of [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 672.83 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11513107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).