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

C28H31N3O5 — CID 40830519

IUPACmethyl 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
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)CC4(C)OCCO4)cc3[C@@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C28H31N3O5/c1-17(30-31-25(32)16-28(2)35-13-14-36-28)20-11-12-24-23(15-20)21-5-4-6-22(21)26(29-24)18-7-9-19(10-8-18)27(33)34-3/h4-5,7-12,15,21-22,26,29H,6,13-14,16H2,1-3H3,(H,31,32)/b30-17-/t21-,22-,26+/m1/s1
InChIKeyKCHMRVKCPNKWDT-NSSZUCMWSA-N
MW489.57 g/mol
LogP4.29
Rot. Bonds6

About 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

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 (PubChem CID 40830519) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID40830519
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)CC4(C)OCCO4)cc3[C@@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C28H31N3O5/c1-17(30-31-25(32)16-28(2)35-13-14-36-28)20-11-12-24-23(15-20)21-5-4-6-22(21)26(29-24)18-7-9-19(10-8-18)27(33)34-3/h4-5,7-12,15,21-22,26,29H,6,13-14,16H2,1-3H3,(H,31,32)/b30-17-/t21-,22-,26+/m1/s1
InChIKeyKCHMRVKCPNKWDT-NSSZUCMWSA-N
XLogP4.29
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 4-[(3aR,4R,9bS)-8-[(Z)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 40905960
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)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124539793
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)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124539809
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
methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17238073
methyl 4-[8-[N-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6804390
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)CC4(C)OCCO4)cc3[C@@H]3C=CC[C@H]32)cc1.
What is the InChIKey of 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?
The InChIKey is KCHMRVKCPNKWDT-NSSZUCMWSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-17(30-31-25(32)16-28(2)35-13-14-36-28)20-11-12-24-23(15-20)21-5-4-6-22(21)26(29-24)18-7-9-19(10-8-18)27(33)34-3/h4-5,7-12,15,21-22,26,29H,6,13-14,16H2,1-3H3,(H,31,32)/b30-17-/t21-,22-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.57 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40830519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).