(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H17N — CID 6559804

IUPAC(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESC1=C[C@@H]2c3ccccc3N[C@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H17N/c1-2-7-13(8-3-1)18-16-11-6-10-14(16)15-9-4-5-12-17(15)19-18/h1-10,12,14,16,18-19H,11H2/t14-,16-,18-/m1/s1
InChIKeyKQSDERCARYGABK-QGPMSJSTSA-N
MW247.34 g/mol
LogP4.51
Rot. Bonds1

About (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6559804) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6559804
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC Name(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESC1=C[C@@H]2c3ccccc3N[C@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H17N/c1-2-7-13(8-3-1)18-16-11-6-10-14(16)15-9-4-5-12-17(15)19-18/h1-10,12,14,16,18-19H,11H2/t14-,16-,18-/m1/s1
InChIKeyKQSDERCARYGABK-QGPMSJSTSA-N
XLogP4.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6559804) is (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is C1=C[C@@H]2c3ccccc3N[C@H](c3ccccc3)[C@@H]2C1.
What is the InChIKey of (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KQSDERCARYGABK-QGPMSJSTSA-N. The full InChI is InChI=1S/C18H17N/c1-2-7-13(8-3-1)18-16-11-6-10-14(16)15-9-4-5-12-17(15)19-18/h1-10,12,14,16,18-19H,11H2/t14-,16-,18-/m1/s1.
What are the key properties of (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 247.34 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6559804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).