(4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C26H25ClN2O2 — CID 6967788

About (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

(4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 6967788) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• PubChem CID: 6967788
• Molecular Formula: C26H25ClN2O2
• Molecular Weight: 432.95 g/mol
• Exact Mass: 432.16
• IUPAC Name: (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• SMILES: CC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H](c2ccccc2OC(C)C)C1C#N
• InChI: InChI=1S/C26H25ClN2O2/c1-15(2)31-24-7-5-4-6-20(24)25-21(14-28)16(3)29-22-12-18(13-23(30)26(22)25)17-8-10-19(27)11-9-17/h4-11,15,18,21,25H,12-13H2,1-3H3/t18-,21?,25+/m0/s1
• InChIKey: FAIMFUDKIVEBTQ-WXSMBBHDSA-N
• XLogP: 6.23
• TPSA: 62.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.95
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The IUPAC name of (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 6967788) is (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

What is the SMILES notation for (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The canonical SMILES for (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H](c2ccccc2OC(C)C)C1C#N.

What is the InChIKey of (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The InChIKey is FAIMFUDKIVEBTQ-WXSMBBHDSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-15(2)31-24-7-5-4-6-20(24)25-21(14-28)16(3)29-22-12-18(13-23(30)26(22)25)17-8-10-19(27)11-9-17/h4-11,15,18,21,25H,12-13H2,1-3H3/t18-,21?,25+/m0/s1.

What are the key properties of (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

(4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 432.95 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 6967788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).