(3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline

C25H27NO2 — CID 72715095

IUPAC(3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline
SMILESCOc1ccc([C@@H]2c3cc(OC)ccc3N(Cc3ccccc3)C[C@H]2C)cc1
InChIInChI=1S/C25H27NO2/c1-18-16-26(17-19-7-5-4-6-8-19)24-14-13-22(28-3)15-23(24)25(18)20-9-11-21(27-2)12-10-20/h4-15,18,25H,16-17H2,1-3H3/t18-,25-/m1/s1
InChIKeyKUPQUUWZDBYIDQ-IQGLISFBSA-N
MW373.50 g/mol
LogP5.49
Rot. Bonds5

About (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline

(3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline (PubChem CID 72715095) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline
PubChem CID72715095
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name(3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline
SMILESCOc1ccc([C@@H]2c3cc(OC)ccc3N(Cc3ccccc3)C[C@H]2C)cc1
InChIInChI=1S/C25H27NO2/c1-18-16-26(17-19-7-5-4-6-8-19)24-14-13-22(28-3)15-23(24)25(18)20-9-11-21(27-2)12-10-20/h4-15,18,25H,16-17H2,1-3H3/t18-,25-/m1/s1
InChIKeyKUPQUUWZDBYIDQ-IQGLISFBSA-N
XLogP5.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline (CID 72715095) is (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline is COc1ccc([C@@H]2c3cc(OC)ccc3N(Cc3ccccc3)C[C@H]2C)cc1.
What is the InChIKey of (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is KUPQUUWZDBYIDQ-IQGLISFBSA-N. The full InChI is InChI=1S/C25H27NO2/c1-18-16-26(17-19-7-5-4-6-8-19)24-14-13-22(28-3)15-23(24)25(18)20-9-11-21(27-2)12-10-20/h4-15,18,25H,16-17H2,1-3H3/t18-,25-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline?
(3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 373.50 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-6-methoxy-4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 72715095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).