methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C22H23NO4 — CID 6969698

IUPACmethyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(OC)cc(OC)cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C22H23NO4/c1-25-15-11-18-16-5-4-6-17(16)20(23-21(18)19(12-15)26-2)13-7-9-14(10-8-13)22(24)27-3/h4-5,7-12,16-17,20,23H,6H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyKGVKHOAVMFCGOG-ZWOKBUDYSA-N
MW365.43 g/mol
LogP4.32
Rot. Bonds4

About methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 6969698) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID6969698
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(OC)cc(OC)cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C22H23NO4/c1-25-15-11-18-16-5-4-6-17(16)20(23-21(18)19(12-15)26-2)13-7-9-14(10-8-13)22(24)27-3/h4-5,7-12,16-17,20,23H,6H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyKGVKHOAVMFCGOG-ZWOKBUDYSA-N
XLogP4.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111484
methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11879997
methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21215760
(3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7114490
methyl 4-(8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 3661097
methyl 4-[(3aR,4R,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11897081
methyl 4-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6543317
(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 21230769
methyl 4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 44754737
methyl 4-[(3aR,4S,9bR)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111448
methyl (3aS,4R,9bR)-4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126171038
methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 1282307

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 6969698) is methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3c(OC)cc(OC)cc3[C@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is KGVKHOAVMFCGOG-ZWOKBUDYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-25-15-11-18-16-5-4-6-17(16)20(23-21(18)19(12-15)26-2)13-7-9-14(10-8-13)22(24)27-3/h4-5,7-12,16-17,20,23H,6H2,1-3H3/t16-,17-,20-/m0/s1.
What are the key properties of methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 365.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 6969698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).