tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C38H51ClN4O4 — CID 162372942

IUPACtert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CN4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C38H51ClN4O4/c1-6-46-35(44)28-9-13-31(14-10-28)41-19-17-40(18-20-41)23-29-22-38(5,16-15-34(29)27-7-11-30(39)12-8-27)26-42-24-33-21-32(42)25-43(33)36(45)47-37(2,3)4/h7-14,32-33H,6,15-26H2,1-5H3/t32-,33-,38?/m1/s1
InChIKeyBXQMAZVVSJOBEV-YYHYZNNJSA-N
MW663.30 g/mol
LogP6.98
Rot. Bonds8

About tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 162372942) has the molecular formula C38H51ClN4O4 and a molecular weight of 663.30 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID162372942
Molecular FormulaC38H51ClN4O4
Molecular Weight663.30 g/mol
Exact Mass662.36
IUPAC Nametert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CN4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C38H51ClN4O4/c1-6-46-35(44)28-9-13-31(14-10-28)41-19-17-40(18-20-41)23-29-22-38(5,16-15-34(29)27-7-11-30(39)12-8-27)26-42-24-33-21-32(42)25-43(33)36(45)47-37(2,3)4/h7-14,32-33H,6,15-26H2,1-5H3/t32-,33-,38?/m1/s1
InChIKeyBXQMAZVVSJOBEV-YYHYZNNJSA-N
XLogP6.98
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.30
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 164982138
ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 154679004
tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 162390775
ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 175892841
4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155047586
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
CID 170329502
4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 164967932
tert-butyl 9-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170329496
1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 160831201
4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
CID 174010538

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 162372942) is tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CN4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)C3)CC2)cc1.
What is the InChIKey of tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BXQMAZVVSJOBEV-YYHYZNNJSA-N. The full InChI is InChI=1S/C38H51ClN4O4/c1-6-46-35(44)28-9-13-31(14-10-28)41-19-17-40(18-20-41)23-29-22-38(5,16-15-34(29)27-7-11-30(39)12-8-27)26-42-24-33-21-32(42)25-43(33)36(45)47-37(2,3)4/h7-14,32-33H,6,15-26H2,1-5H3/t32-,33-,38?/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 663.30 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 162372942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).