methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C22H23NO3 — CID 15991256

IUPACmethyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(OC)ccc(C)c3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C22H23NO3/c1-13-7-12-18(25-2)21-19(13)16-5-4-6-17(16)20(23-21)14-8-10-15(11-9-14)22(24)26-3/h4-5,7-12,16-17,20,23H,6H2,1-3H3/t16-,17+,20+/m1/s1
InChIKeyXNBLUTHRXBHSOM-UWVAXJGDSA-N
MW349.43 g/mol
LogP4.62
Rot. Bonds3

About methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 15991256) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID15991256
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(OC)ccc(C)c3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C22H23NO3/c1-13-7-12-18(25-2)21-19(13)16-5-4-6-17(16)20(23-21)14-8-10-15(11-9-14)22(24)26-3/h4-5,7-12,16-17,20,23H,6H2,1-3H3/t16-,17+,20+/m1/s1
InChIKeyXNBLUTHRXBHSOM-UWVAXJGDSA-N
XLogP4.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
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 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate with MolForge

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Related Compounds

6-Methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 652912
US10676458, Example 17
CID 155818458
4-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6541811
4-(6-Ethoxy-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinolin-4-yl)benzoic acid
CID 3136837
4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 1144923
4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6541810
3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 164673710
Methyl-2-(2-methoxy-1-naphthalenylamino)benzoate
CID 16226417
4-(6-Methoxy-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinolin-4-yl)benzoic acid
CID 3136835
4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 3144399
methyl 4-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6543317
(3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 11878451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 15991256) is methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3c(OC)ccc(C)c3[C@@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is XNBLUTHRXBHSOM-UWVAXJGDSA-N. The full InChI is InChI=1S/C22H23NO3/c1-13-7-12-18(25-2)21-19(13)16-5-4-6-17(16)20(23-21)14-8-10-15(11-9-14)22(24)26-3/h4-5,7-12,16-17,20,23H,6H2,1-3H3/t16-,17+,20+/m1/s1.
What are the key properties of methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 349.43 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 15991256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).