[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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

C37H48N6O6 — CID 11527612

IUPAC[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C37H48N6O6/c1-24-21-25(22-31-33(24)39-36(46)48-31)23-32(34(44)41-16-9-27(10-17-41)26-7-14-40(2)15-8-26)49-37(47)42-18-12-29(13-19-42)43-20-11-28-5-3-4-6-30(28)38-35(43)45/h3-6,21-22,26-27,29,32H,7-20,23H2,1-2H3,(H,38,45)(H,39,46)/t32-/m1/s1
InChIKeySGGPQIKAVMTCLU-JGCGQSQUSA-N
MW672.83 g/mol
LogP4.61
Rot. Bonds6

About [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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

[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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 (PubChem CID 11527612) has the molecular formula C37H48N6O6 and a molecular weight of 672.83 g/mol. Its IUPAC name is [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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.

Molecular Properties

Compound Name[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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
PubChem CID11527612
Molecular FormulaC37H48N6O6
Molecular Weight672.83 g/mol
Exact Mass672.36
IUPAC Name[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C37H48N6O6/c1-24-21-25(22-31-33(24)39-36(46)48-31)23-32(34(44)41-16-9-27(10-17-41)26-7-14-40(2)15-8-26)49-37(47)42-18-12-29(13-19-42)43-20-11-28-5-3-4-6-30(28)38-35(43)45/h3-6,21-22,26-27,29,32H,7-20,23H2,1-2H3,(H,38,45)(H,39,46)/t32-/m1/s1
InChIKeySGGPQIKAVMTCLU-JGCGQSQUSA-N
XLogP4.61
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.83
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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?
The IUPAC name of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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 11527612) is [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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.
What is the SMILES notation for [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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?
The canonical SMILES for [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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 is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12.
What is the InChIKey of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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?
The InChIKey is SGGPQIKAVMTCLU-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H48N6O6/c1-24-21-25(22-31-33(24)39-36(46)48-31)23-32(34(44)41-16-9-27(10-17-41)26-7-14-40(2)15-8-26)49-37(47)42-18-12-29(13-19-42)43-20-11-28-5-3-4-6-30(28)38-35(43)45/h3-6,21-22,26-27,29,32H,7-20,23H2,1-2H3,(H,38,45)(H,39,46)/t32-/m1/s1.
What are the key properties of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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?
[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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 has a molecular weight of 672.83 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-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 is sourced from PubChem (CID 11527612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).