[(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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

C38H51N7O6 — CID 11542145

IUPAC[(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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)N2CCC(N3CCC(C)(N)CC3)CC2)cc2oc(=O)n(C)c12
InChIInChI=1S/C38H51N7O6/c1-25-22-26(23-31-33(25)41(3)36(48)50-31)24-32(34(46)43-15-9-28(10-16-43)42-20-13-38(2,39)14-21-42)51-37(49)44-17-11-29(12-18-44)45-19-8-27-6-4-5-7-30(27)40-35(45)47/h4-7,22-23,28-29,32H,8-21,24,39H2,1-3H3,(H,40,47)/t32-/m1/s1
InChIKeyMHHYQPHJVAOICI-JGCGQSQUSA-N
MW701.87 g/mol
LogP3.85
Rot. Bonds6

About [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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-(4-amino-4-methylpiperidin-1-yl)piperidin-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 11542145) has the molecular formula C38H51N7O6 and a molecular weight of 701.87 g/mol. Its IUPAC name is [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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-(4-amino-4-methylpiperidin-1-yl)piperidin-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 CID11542145
Molecular FormulaC38H51N7O6
Molecular Weight701.87 g/mol
Exact Mass701.39
IUPAC Name[(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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)N2CCC(N3CCC(C)(N)CC3)CC2)cc2oc(=O)n(C)c12
InChIInChI=1S/C38H51N7O6/c1-25-22-26(23-31-33(25)41(3)36(48)50-31)24-32(34(46)43-15-9-28(10-16-43)42-20-13-38(2,39)14-21-42)51-37(49)44-17-11-29(12-18-44)45-19-8-27-6-4-5-7-30(27)40-35(45)47/h4-7,22-23,28-29,32H,8-21,24,39H2,1-3H3,(H,40,47)/t32-/m1/s1
InChIKeyMHHYQPHJVAOICI-JGCGQSQUSA-N
XLogP3.85
TPSA146.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.87
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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-(4-amino-4-methylpiperidin-1-yl)piperidin-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-(4-amino-4-methylpiperidin-1-yl)piperidin-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 11542145) is [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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-(4-amino-4-methylpiperidin-1-yl)piperidin-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-(4-amino-4-methylpiperidin-1-yl)piperidin-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)N2CCC(N3CCC(C)(N)CC3)CC2)cc2oc(=O)n(C)c12.
What is the InChIKey of [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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 MHHYQPHJVAOICI-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H51N7O6/c1-25-22-26(23-31-33(25)41(3)36(48)50-31)24-32(34(46)43-15-9-28(10-16-43)42-20-13-38(2,39)14-21-42)51-37(49)44-17-11-29(12-18-44)45-19-8-27-6-4-5-7-30(27)40-35(45)47/h4-7,22-23,28-29,32H,8-21,24,39H2,1-3H3,(H,40,47)/t32-/m1/s1.
What are the key properties of [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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-(4-amino-4-methylpiperidin-1-yl)piperidin-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 701.87 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(4-amino-4-methylpiperidin-1-yl)piperidin-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 11542145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).