(3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline

C22H25NO3 — CID 1100585

IUPAC(3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
SMILESCOc1ccc(CN2C[C@H]3CC=C[C@H]3c3cc(OC)ccc32)c(OC)c1
InChIInChI=1S/C22H25NO3/c1-24-17-9-10-21-20(11-17)19-6-4-5-15(19)13-23(21)14-16-7-8-18(25-2)12-22(16)26-3/h4,6-12,15,19H,5,13-14H2,1-3H3/t15-,19-/m1/s1
InChIKeyRGXUYAXQNCTOGR-DNVCBOLYSA-N
MW351.45 g/mol
LogP4.39
Rot. Bonds5

About (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline

(3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline (PubChem CID 1100585) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
PubChem CID1100585
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
SMILESCOc1ccc(CN2C[C@H]3CC=C[C@H]3c3cc(OC)ccc32)c(OC)c1
InChIInChI=1S/C22H25NO3/c1-24-17-9-10-21-20(11-17)19-6-4-5-15(19)13-23(21)14-16-7-8-18(25-2)12-22(16)26-3/h4,6-12,15,19H,5,13-14H2,1-3H3/t15-,19-/m1/s1
InChIKeyRGXUYAXQNCTOGR-DNVCBOLYSA-N
XLogP4.39
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline?
The IUPAC name of (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline (CID 1100585) is (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline.
What is the SMILES notation for (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline?
The canonical SMILES for (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline is COc1ccc(CN2C[C@H]3CC=C[C@H]3c3cc(OC)ccc32)c(OC)c1.
What is the InChIKey of (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline?
The InChIKey is RGXUYAXQNCTOGR-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-24-17-9-10-21-20(11-17)19-6-4-5-15(19)13-23(21)14-16-7-8-18(25-2)12-22(16)26-3/h4,6-12,15,19H,5,13-14H2,1-3H3/t15-,19-/m1/s1.
What are the key properties of (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline?
(3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline has a molecular weight of 351.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline is sourced from PubChem (CID 1100585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).