(4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C27H21ClN4O — CID 6547984

About (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 6547984) has the molecular formula C27H21ClN4O and a molecular weight of 452.95 g/mol. Its IUPAC name is (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 6547984
• Molecular Formula: C27H21ClN4O
• Molecular Weight: 452.95 g/mol
• Exact Mass: 452.14
• IUPAC Name: (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: N#CC1=C(N)N(c2ccccc2Cl)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1
• InChI: InChI=1S/C27H21ClN4O/c28-21-10-4-5-11-22(21)32-23-13-19(17-7-2-1-3-8-17)14-24(33)26(23)25(20(15-29)27(32)30)18-9-6-12-31-16-18/h1-12,16,19,25H,13-14,30H2/t19-,25+/m1/s1
• InChIKey: FPMFQHLOIDYFBQ-CLOONOSVSA-N
• XLogP: 5.43
• TPSA: 83.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.95
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 6547984) is (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccccc2Cl)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1.

What is the InChIKey of (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is FPMFQHLOIDYFBQ-CLOONOSVSA-N. The full InChI is InChI=1S/C27H21ClN4O/c28-21-10-4-5-11-22(21)32-23-13-19(17-7-2-1-3-8-17)14-24(33)26(23)25(20(15-29)27(32)30)18-9-6-12-31-16-18/h1-12,16,19,25H,13-14,30H2/t19-,25+/m1/s1.

What are the key properties of (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 452.95 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 6547984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).