methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C27H25NO3 — CID 17241136

IUPACmethyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCOC(=O)c1cccc2c1NC(c1ccccc1OCc1ccccc1)C1CC=CC21
InChIInChI=1S/C27H25NO3/c1-30-27(29)23-15-8-14-21-19-12-7-13-20(19)25(28-26(21)23)22-11-5-6-16-24(22)31-17-18-9-3-2-4-10-18/h2-12,14-16,19-20,25,28H,13,17H2,1H3
InChIKeyKHBJOGOGWCPFRV-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.88
Rot. Bonds5

About methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 17241136) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID17241136
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Namemethyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCOC(=O)c1cccc2c1NC(c1ccccc1OCc1ccccc1)C1CC=CC21
InChIInChI=1S/C27H25NO3/c1-30-27(29)23-15-8-14-21-19-12-7-13-20(19)25(28-26(21)23)22-11-5-6-16-24(22)31-17-18-9-3-2-4-10-18/h2-12,14-16,19-20,25,28H,13,17H2,1H3
InChIKeyKHBJOGOGWCPFRV-UHFFFAOYSA-N
XLogP5.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.88
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 17241136) is methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is COC(=O)c1cccc2c1NC(c1ccccc1OCc1ccccc1)C1CC=CC21.
What is the InChIKey of methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is KHBJOGOGWCPFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-30-27(29)23-15-8-14-21-19-12-7-13-20(19)25(28-26(21)23)22-11-5-6-16-24(22)31-17-18-9-3-2-4-10-18/h2-12,14-16,19-20,25,28H,13,17H2,1H3.
What are the key properties of methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 17241136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).