(3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C22H21NO3 — CID 11904086

IUPAC(3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESC=CCOc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C22H21NO3/c1-2-12-26-16-9-6-14(7-10-16)21-18-5-3-4-17(18)19-13-15(22(24)25)8-11-20(19)23-21/h2-4,6-11,13,17-18,21,23H,1,5,12H2,(H,24,25)/t17-,18+,21-/m0/s1
InChIKeySHVMYTQKYXOYAT-UEXGIBASSA-N
MW347.41 g/mol
LogP4.78
Rot. Bonds5

About (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 11904086) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID11904086
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESC=CCOc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C22H21NO3/c1-2-12-26-16-9-6-14(7-10-16)21-18-5-3-4-17(18)19-13-15(22(24)25)8-11-20(19)23-21/h2-4,6-11,13,17-18,21,23H,1,5,12H2,(H,24,25)/t17-,18+,21-/m0/s1
InChIKeySHVMYTQKYXOYAT-UEXGIBASSA-N
XLogP4.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3136739
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 89343521
(3aS,4S,9bR)-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 707332
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
4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136750
4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 154077052
(3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11907288
[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
CID 17242286
4-[(3aS,4R,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193525

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 11904086) is (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is C=CCOc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is SHVMYTQKYXOYAT-UEXGIBASSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-12-26-16-9-6-14(7-10-16)21-18-5-3-4-17(18)19-13-15(22(24)25)8-11-20(19)23-21/h2-4,6-11,13,17-18,21,23H,1,5,12H2,(H,24,25)/t17-,18+,21-/m0/s1.
What are the key properties of (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-4-(4-prop-2-enoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 11904086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).