[(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

C37H48N6O6 — CID 11600015

IUPAC[(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
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc2oc(=O)n(C)c12
InChIInChI=1S/C37H48N6O6/c1-24-21-25(22-31-33(24)40(2)36(46)48-31)23-32(34(44)41-16-9-27(10-17-41)26-7-14-38-15-8-26)49-37(47)42-18-12-29(13-19-42)43-20-11-28-5-3-4-6-30(28)39-35(43)45/h3-6,21-22,26-27,29,32,38H,7-20,23H2,1-2H3,(H,39,45)/t32-/m1/s1
InChIKeyXEOQNPBMKJKNHU-JGCGQSQUSA-N
MW672.83 g/mol
LogP4.28
Rot. Bonds6

About [(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

[(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 (PubChem CID 11600015) has the molecular formula C37H48N6O6 and a molecular weight of 672.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11600015
Molecular FormulaC37H48N6O6
Molecular Weight672.83 g/mol
Exact Mass672.36
IUPAC Name[(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
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc2oc(=O)n(C)c12
InChIInChI=1S/C37H48N6O6/c1-24-21-25(22-31-33(24)40(2)36(46)48-31)23-32(34(44)41-16-9-27(10-17-41)26-7-14-38-15-8-26)49-37(47)42-18-12-29(13-19-42)43-20-11-28-5-3-4-6-30(28)39-35(43)45/h3-6,21-22,26-27,29,32,38H,7-20,23H2,1-2H3,(H,39,45)/t32-/m1/s1
InChIKeyXEOQNPBMKJKNHU-JGCGQSQUSA-N
XLogP4.28
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[1-[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 11513265
4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 68608070
[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258088
[(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
[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane
CID 157411191
[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine
CID 143444143
[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;propyl (2R)-1-methylpyrrolidine-2-carboxylate
CID 161430641
butyl 2-(4-methylpiperidin-1-yl)acetate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 162133468
[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
CID 159617635
2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 159041364
[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate
CID 157214829
3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 160818133

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc2oc(=O)n(C)c12.
What is the InChIKey of [(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?
The InChIKey is XEOQNPBMKJKNHU-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H48N6O6/c1-24-21-25(22-31-33(24)40(2)36(46)48-31)23-32(34(44)41-16-9-27(10-17-41)26-7-14-38-15-8-26)49-37(47)42-18-12-29(13-19-42)43-20-11-28-5-3-4-6-30(28)39-35(43)45/h3-6,21-22,26-27,29,32,38H,7-20,23H2,1-2H3,(H,39,45)/t32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 672.83 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11600015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).