(4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

C26H33ClN2O2 — CID 110148737

IUPAC(4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCOCCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCc3ccccc3)CCC[C@H]21
InChIInChI=1S/C26H33ClN2O2/c1-31-16-6-15-29-24-10-5-9-23(28-18-19-7-3-2-4-8-19)26(24)22(17-25(29)30)20-11-13-21(27)14-12-20/h2-4,7-8,11-14,22-24,26,28H,5-6,9-10,15-18H2,1H3/t22-,23+,24-,26+/m1/s1
InChIKeyZOFWBPQWCPFYBD-TWZJLLKVSA-N
MW441.02 g/mol
LogP5.02
Rot. Bonds8

About (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

(4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (PubChem CID 110148737) has the molecular formula C26H33ClN2O2 and a molecular weight of 441.02 g/mol. Its IUPAC name is (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.

Molecular Properties

Compound Name(4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
PubChem CID110148737
Molecular FormulaC26H33ClN2O2
Molecular Weight441.02 g/mol
Exact Mass440.22
IUPAC Name(4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCOCCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCc3ccccc3)CCC[C@H]21
InChIInChI=1S/C26H33ClN2O2/c1-31-16-6-15-29-24-10-5-9-23(28-18-19-7-3-2-4-8-19)26(24)22(17-25(29)30)20-11-13-21(27)14-12-20/h2-4,7-8,11-14,22-24,26,28H,5-6,9-10,15-18H2,1H3/t22-,23+,24-,26+/m1/s1
InChIKeyZOFWBPQWCPFYBD-TWZJLLKVSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The IUPAC name of (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (CID 110148737) is (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.
What is the SMILES notation for (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The canonical SMILES for (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is COCCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H](NCc3ccccc3)CCC[C@H]21.
What is the InChIKey of (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The InChIKey is ZOFWBPQWCPFYBD-TWZJLLKVSA-N. The full InChI is InChI=1S/C26H33ClN2O2/c1-31-16-6-15-29-24-10-5-9-23(28-18-19-7-3-2-4-8-19)26(24)22(17-25(29)30)20-11-13-21(27)14-12-20/h2-4,7-8,11-14,22-24,26,28H,5-6,9-10,15-18H2,1H3/t22-,23+,24-,26+/m1/s1.
What are the key properties of (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
(4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one has a molecular weight of 441.02 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,8aR)-5-(benzylamino)-4-(4-chlorophenyl)-1-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is sourced from PubChem (CID 110148737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).