tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid

C66H88N10O13 — CID 158763138

IUPACtert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]c(=O)n(C3CCCN(C(=O)OCc4ccccc4)C3)c2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1[nH]c(=O)n(C2CCCN(C(=O)OCc3ccccc3)C2)c1-c1ccccc1
InChIInChI=1S/C32H39N5O6.C23H23N3O5.C9H18N2O2.2CH4/c1-32(2,3)43-31(41)35-19-17-34(18-20-35)28(38)26-27(24-13-8-5-9-14-24)37(29(39)33-26)25-15-10-16-36(21-25)30(40)42-22-23-11-6-4-7-12-23;27-21(28)19-20(17-10-5-2-6-11-17)26(22(29)24-19)18-12-7-13-25(14-18)23(30)31-15-16-8-3-1-4-9-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h4-9,11-14,25H,10,15-22H2,1-3H3,(H,33,39);1-6,8-11,18H,7,12-15H2,(H,24,29)(H,27,28);10H,4-7H2,1-3H3;2*1H4
InChIKeyIOXPQSGOWXKGKF-UHFFFAOYSA-N
MW1229.49 g/mol
LogP10.12
Rot. Bonds10

About tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid

tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 158763138) has the molecular formula C66H88N10O13 and a molecular weight of 1229.49 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid
PubChem CID158763138
Molecular FormulaC66H88N10O13
Molecular Weight1229.49 g/mol
Exact Mass1228.65
IUPAC Nametert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]c(=O)n(C3CCCN(C(=O)OCc4ccccc4)C3)c2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1[nH]c(=O)n(C2CCCN(C(=O)OCc3ccccc3)C2)c1-c1ccccc1
InChIInChI=1S/C32H39N5O6.C23H23N3O5.C9H18N2O2.2CH4/c1-32(2,3)43-31(41)35-19-17-34(18-20-35)28(38)26-27(24-13-8-5-9-14-24)37(29(39)33-26)25-15-10-16-36(21-25)30(40)42-22-23-11-6-4-7-12-23;27-21(28)19-20(17-10-5-2-6-11-17)26(22(29)24-19)18-12-7-13-25(14-18)23(30)31-15-16-8-3-1-4-9-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h4-9,11-14,25H,10,15-22H2,1-3H3,(H,33,39);1-6,8-11,18H,7,12-15H2,(H,24,29)(H,27,28);10H,4-7H2,1-3H3;2*1H4
InChIKeyIOXPQSGOWXKGKF-UHFFFAOYSA-N
XLogP10.12
TPSA263.38 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.49
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid with MolForge

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Related Compounds

4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid
CID 66829880
tert-butyl 4-[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 59292588
tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 59292285
3-[2-oxo-4-phenyl-5-(piperazine-1-carbonyl)-1H-imidazol-3-yl]piperidine-1-carboxylic acid
CID 91352204
benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
CID 59292287
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl 3-(hydroxymethyl)-4-(2-oxo-3,4-diphenyl-1H-imidazole-5-carbonyl)piperazine-1-carboxylate
CID 25000217
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
CID 118401990
CID 159419351
CID 159419351
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid (CID 158763138) is tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid is C.C.CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]c(=O)n(C3CCCN(C(=O)OCc4ccccc4)C3)c2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1[nH]c(=O)n(C2CCCN(C(=O)OCc3ccccc3)C2)c1-c1ccccc1.
What is the InChIKey of tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is IOXPQSGOWXKGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6.C23H23N3O5.C9H18N2O2.2CH4/c1-32(2,3)43-31(41)35-19-17-34(18-20-35)28(38)26-27(24-13-8-5-9-14-24)37(29(39)33-26)25-15-10-16-36(21-25)30(40)42-22-23-11-6-4-7-12-23;27-21(28)19-20(17-10-5-2-6-11-17)26(22(29)24-19)18-12-7-13-25(14-18)23(30)31-15-16-8-3-1-4-9-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h4-9,11-14,25H,10,15-22H2,1-3H3,(H,33,39);1-6,8-11,18H,7,12-15H2,(H,24,29)(H,27,28);10H,4-7H2,1-3H3;2*1H4.
What are the key properties of tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid?
tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 1229.49 g/mol, XLogP of 10.12, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 158763138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).