methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate

C39H47N5O7 — CID 123444994

IUPACmethyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc4c(c3)NNC3OC43)cc2)c(C)c1
InChIInChI=1S/C39H47N5O7/c1-22-18-27(37(47)49-5)14-16-29(22)25-10-6-23(7-11-25)19-32(35(46)41-28-15-17-30-31(20-28)43-44-36-33(30)50-36)42-34(45)26-12-8-24(9-13-26)21-40-38(48)51-39(2,3)4/h6-7,10-11,14-18,20,24,26,32-33,36,43-44H,8-9,12-13,19,21H2,1-5H3,(H,40,48)(H,41,46)(H,42,45)
InChIKeyHSGVECTWXZTSKY-UHFFFAOYSA-N
MW697.83 g/mol
LogP5.77
Rot. Bonds10

About methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate

methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate (PubChem CID 123444994) has the molecular formula C39H47N5O7 and a molecular weight of 697.83 g/mol. Its IUPAC name is methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate
PubChem CID123444994
Molecular FormulaC39H47N5O7
Molecular Weight697.83 g/mol
Exact Mass697.35
IUPAC Namemethyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc4c(c3)NNC3OC43)cc2)c(C)c1
InChIInChI=1S/C39H47N5O7/c1-22-18-27(37(47)49-5)14-16-29(22)25-10-6-23(7-11-25)19-32(35(46)41-28-15-17-30-31(20-28)43-44-36-33(30)50-36)42-34(45)26-12-8-24(9-13-26)21-40-38(48)51-39(2,3)4/h6-7,10-11,14-18,20,24,26,32-33,36,43-44H,8-9,12-13,19,21H2,1-5H3,(H,40,48)(H,41,46)(H,42,45)
InChIKeyHSGVECTWXZTSKY-UHFFFAOYSA-N
XLogP5.77
TPSA159.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.83
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate with MolForge

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Related Compounds

[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528457
tert-butyl N-[[4-[[(2S)-3-[4-[4-[(3-hydroxycyclobutyl)carbamoyl]-2-methylphenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122552213
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
4-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874
tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123348288
tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750055
tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750065
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
tert-butyl 4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123635731
tert-butyl N-[[4-[[3-[4-[5-[(4-hydroxycyclohexyl)carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123527034

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate (CID 123444994) is methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc4c(c3)NNC3OC43)cc2)c(C)c1.
What is the InChIKey of methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate?
The InChIKey is HSGVECTWXZTSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O7/c1-22-18-27(37(47)49-5)14-16-29(22)25-10-6-23(7-11-25)19-32(35(46)41-28-15-17-30-31(20-28)43-44-36-33(30)50-36)42-34(45)26-12-8-24(9-13-26)21-40-38(48)51-39(2,3)4/h6-7,10-11,14-18,20,24,26,32-33,36,43-44H,8-9,12-13,19,21H2,1-5H3,(H,40,48)(H,41,46)(H,42,45).
What are the key properties of methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate?
methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate has a molecular weight of 697.83 g/mol, XLogP of 5.77, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate is sourced from PubChem (CID 123444994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).