(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C21H21ClN2O2 — CID 126386992

IUPAC(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESO=C(NCCO)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C21H21ClN2O2/c22-15-7-4-13(5-8-15)20-17-3-1-2-16(17)18-12-14(6-9-19(18)24-20)21(26)23-10-11-25/h1-2,4-9,12,16-17,20,24-25H,3,10-11H2,(H,23,26)/t16-,17-,20-/m1/s1
InChIKeyMBFCHUDOZZUHQA-MBOZVWFJSA-N
MW368.86 g/mol
LogP3.89
Rot. Bonds4

About (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 126386992) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
PubChem CID126386992
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESO=C(NCCO)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C21H21ClN2O2/c22-15-7-4-13(5-8-15)20-17-3-1-2-16(17)18-12-14(6-9-19(18)24-20)21(26)23-10-11-25/h1-2,4-9,12,16-17,20,24-25H,3,10-11H2,(H,23,26)/t16-,17-,20-/m1/s1
InChIKeyMBFCHUDOZZUHQA-MBOZVWFJSA-N
XLogP3.89
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.89
H-Bond Donors ≤ 53
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

(3aR,4R,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386991
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449
(3aS,4S,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 11891814
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895110
N-ethyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17239175
N-ethyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238179
4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241512
4-[4-(dimethylamino)phenyl]-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237345
N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17244476
4-[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11885436
(3aR,4R,9bS)-4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 7087561

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The IUPAC name of (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 126386992) is (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.
What is the SMILES notation for (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The canonical SMILES for (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is O=C(NCCO)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The InChIKey is MBFCHUDOZZUHQA-MBOZVWFJSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-15-7-4-13(5-8-15)20-17-3-1-2-16(17)18-12-14(6-9-19(18)24-20)21(26)23-10-11-25/h1-2,4-9,12,16-17,20,24-25H,3,10-11H2,(H,23,26)/t16-,17-,20-/m1/s1.
What are the key properties of (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 126386992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).