(3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C20H23N — CID 59803359

IUPAC(3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESCCc1ccc2c(c1)C1CCC[C@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H23N/c1-2-14-11-12-19-18(13-14)16-9-6-10-17(16)20(21-19)15-7-4-3-5-8-15/h3-5,7-8,11-13,16-17,20-21H,2,6,9-10H2,1H3/t16?,17-,20-/m1/s1
InChIKeyPFNVVMMOEGGKLY-HMEKMZBJSA-N
MW277.41 g/mol
LogP5.30
Rot. Bonds2

About (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

(3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 59803359) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
PubChem CID59803359
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name(3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESCCc1ccc2c(c1)C1CCC[C@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H23N/c1-2-14-11-12-19-18(13-14)16-9-6-10-17(16)20(21-19)15-7-4-3-5-8-15/h3-5,7-8,11-13,16-17,20-21H,2,6,9-10H2,1H3/t16?,17-,20-/m1/s1
InChIKeyPFNVVMMOEGGKLY-HMEKMZBJSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 59803359) is (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is CCc1ccc2c(c1)C1CCC[C@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The InChIKey is PFNVVMMOEGGKLY-HMEKMZBJSA-N. The full InChI is InChI=1S/C20H23N/c1-2-14-11-12-19-18(13-14)16-9-6-10-17(16)20(21-19)15-7-4-3-5-8-15/h3-5,7-8,11-13,16-17,20-21H,2,6,9-10H2,1H3/t16?,17-,20-/m1/s1.
What are the key properties of (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
(3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 277.41 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 59803359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).