(3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one

C20H19NO2 — CID 122390233

IUPAC(3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one
SMILESCOc1ccc2c(c1)[C@@H]1C=C(C)C(=O)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H19NO2/c1-12-10-16-15-11-14(23-2)8-9-17(15)21-19(18(16)20(12)22)13-6-4-3-5-7-13/h3-11,16,18-19,21H,1-2H3/t16-,18-,19+/m0/s1
InChIKeyFYRSXJCZAQIURA-YTQUADARSA-N
MW305.38 g/mol
LogP4.09
Rot. Bonds2

About (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one

(3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one (PubChem CID 122390233) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one.

Molecular Properties

Compound Name(3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one
PubChem CID122390233
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one
SMILESCOc1ccc2c(c1)[C@@H]1C=C(C)C(=O)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H19NO2/c1-12-10-16-15-11-14(23-2)8-9-17(15)21-19(18(16)20(12)22)13-6-4-3-5-7-13/h3-11,16,18-19,21H,1-2H3/t16-,18-,19+/m0/s1
InChIKeyFYRSXJCZAQIURA-YTQUADARSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}

Analyze (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800
(3aR,4S,9bR)-8-methoxy-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 99134947
(2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 23237017
2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 126160953
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 26367250
(2S,4R)-4-ethenyl-6-methoxy-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 102052144
(3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179795
(3aS,4R,9bR)-4-(2-chlorophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26097005
(3aS,4S,9bR)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 698091
8-(2-methoxyethoxy)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244281
4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3136739

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one?
The IUPAC name of (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one (CID 122390233) is (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one.
What is the SMILES notation for (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one?
The canonical SMILES for (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one is COc1ccc2c(c1)[C@@H]1C=C(C)C(=O)[C@@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one?
The InChIKey is FYRSXJCZAQIURA-YTQUADARSA-N. The full InChI is InChI=1S/C20H19NO2/c1-12-10-16-15-11-14(23-2)8-9-17(15)21-19(18(16)20(12)22)13-6-4-3-5-7-13/h3-11,16,18-19,21H,1-2H3/t16-,18-,19+/m0/s1.
What are the key properties of (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one?
(3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one has a molecular weight of 305.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one is sourced from PubChem (CID 122390233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).