(3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C21H21NO4 — CID 11879107

IUPAC(3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCOc1ccc(OC)c([C@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@@H]32)c1
InChIInChI=1S/C21H21NO4/c1-25-13-7-9-19(26-2)17(11-13)20-15-5-3-4-14(15)16-10-12(21(23)24)6-8-18(16)22-20/h3-4,6-11,14-15,20,22H,5H2,1-2H3,(H,23,24)/t14-,15-,20-/m0/s1
InChIKeyHPOXQYJSUGREQN-AVYPCKFXSA-N
MW351.40 g/mol
LogP4.23
Rot. Bonds4

About (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 11879107) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID11879107
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCOc1ccc(OC)c([C@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@@H]32)c1
InChIInChI=1S/C21H21NO4/c1-25-13-7-9-19(26-2)17(11-13)20-15-5-3-4-14(15)16-10-12(21(23)24)6-8-18(16)22-20/h3-4,6-11,14-15,20,22H,5H2,1-2H3,(H,23,24)/t14-,15-,20-/m0/s1
InChIKeyHPOXQYJSUGREQN-AVYPCKFXSA-N
XLogP4.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.23
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'}

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Related Compounds

(3aR,4R,9bR)-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7111385
4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3136739
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
4-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771381
(3aS,4S,9bR)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 698091
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11904095
2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 126160953
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
1-[(3aS,4R,9bR)-4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 122604024
1-[4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 138726784
(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 11879107) is (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is COc1ccc(OC)c([C@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@@H]32)c1.
What is the InChIKey of (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is HPOXQYJSUGREQN-AVYPCKFXSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-13-7-9-19(26-2)17(11-13)20-15-5-3-4-14(15)16-10-12(21(23)24)6-8-18(16)22-20/h3-4,6-11,14-15,20,22H,5H2,1-2H3,(H,23,24)/t14-,15-,20-/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 11879107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).