methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C31H30ClN3O3S — CID 124539789

IUPACmethyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)CSCc4ccc(Cl)cc4)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C31H30ClN3O3S/c1-19(34-35-29(36)18-39-17-20-6-13-24(32)14-7-20)23-12-15-28-27(16-23)25-4-3-5-26(25)30(33-28)21-8-10-22(11-9-21)31(37)38-2/h3-4,6-16,25-26,30,33H,5,17-18H2,1-2H3,(H,35,36)/b34-19-/t25-,26+,30+/m1/s1
InChIKeyIAVMEASWSDJJTM-RPBBOBTQSA-N
MW560.12 g/mol
LogP6.73
Rot. Bonds8

About methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 124539789) has the molecular formula C31H30ClN3O3S and a molecular weight of 560.12 g/mol. Its IUPAC name is methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID124539789
Molecular FormulaC31H30ClN3O3S
Molecular Weight560.12 g/mol
Exact Mass559.17
IUPAC Namemethyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)CSCc4ccc(Cl)cc4)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C31H30ClN3O3S/c1-19(34-35-29(36)18-39-17-20-6-13-24(32)14-7-20)23-12-15-28-27(16-23)25-4-3-5-26(25)30(33-28)21-8-10-22(11-9-21)31(37)38-2/h3-4,6-16,25-26,30,33H,5,17-18H2,1-2H3,(H,35,36)/b34-19-/t25-,26+,30+/m1/s1
InChIKeyIAVMEASWSDJJTM-RPBBOBTQSA-N
XLogP6.73
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.12
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124539785
methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124539793
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
methyl 4-[(3aR,4R,9bR)-8-[(Z)-C-methyl-N-[[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 40830519
N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 124539928
methyl 4-[(3aS,4R,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111452
methyl 4-[(3aS,4R,9bR)-8-[(Z)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124539809
2-[(3aR,4R,9bR)-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetic acid
CID 7304995
methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17238073
4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 124539820

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 124539789) is methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)CSCc4ccc(Cl)cc4)cc3[C@@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is IAVMEASWSDJJTM-RPBBOBTQSA-N. The full InChI is InChI=1S/C31H30ClN3O3S/c1-19(34-35-29(36)18-39-17-20-6-13-24(32)14-7-20)23-12-15-28-27(16-23)25-4-3-5-26(25)30(33-28)21-8-10-22(11-9-21)31(37)38-2/h3-4,6-16,25-26,30,33H,5,17-18H2,1-2H3,(H,35,36)/b34-19-/t25-,26+,30+/m1/s1.
What are the key properties of methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 560.12 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 124539789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).