methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C17H21NO3 — CID 11173718

IUPACmethyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](CCCO)N2
InChIInChI=1S/C17H21NO3/c1-21-17(20)11-7-8-16-14(10-11)12-4-2-5-13(12)15(18-16)6-3-9-19/h2,4,7-8,10,12-13,15,18-19H,3,5-6,9H2,1H3/t12-,13+,15+/m0/s1
InChIKeyFIKRUCNTXKFLCX-GZBFAFLISA-N
MW287.36 g/mol
LogP2.70
Rot. Bonds4

About methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 11173718) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID11173718
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](CCCO)N2
InChIInChI=1S/C17H21NO3/c1-21-17(20)11-7-8-16-14(10-11)12-4-2-5-13(12)15(18-16)6-3-9-19/h2,4,7-8,10,12-13,15,18-19H,3,5-6,9H2,1H3/t12-,13+,15+/m0/s1
InChIKeyFIKRUCNTXKFLCX-GZBFAFLISA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate 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 (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate
CID 11312358
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 (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1110710
methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126171506
methyl (3aR,4S,9bR)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126165332
methyl 4-[(3aS,4R,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111452
methyl (3aR,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126156874
methyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126156876
methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17242357

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 11173718) is methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](CCCO)N2.
What is the InChIKey of methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is FIKRUCNTXKFLCX-GZBFAFLISA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-17(20)11-7-8-16-14(10-11)12-4-2-5-13(12)15(18-16)6-3-9-19/h2,4,7-8,10,12-13,15,18-19H,3,5-6,9H2,1H3/t12-,13+,15+/m0/s1.
What are the key properties of methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 11173718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).