(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C27H19ClN4O5 — CID 42553672

About (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 42553672) has the molecular formula C27H19ClN4O5 and a molecular weight of 514.93 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 42553672
• Molecular Formula: C27H19ClN4O5
• Molecular Weight: 514.93 g/mol
• Exact Mass: 514.10
• IUPAC Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: N#CC1=C(n2cccc2)N(c2ccc([N+](=O)[O-])cc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H19ClN4O5/c28-19-13-17(32(34)35)7-8-20(19)31-21-4-3-5-22(33)26(21)25(16-6-9-23-24(12-16)37-15-36-23)18(14-29)27(31)30-10-1-2-11-30/h1-2,6-13,25H,3-5,15H2/t25-/m1/s1
• InChIKey: OXIQZFDCGWFPHA-RUZDIDTESA-N
• XLogP: 5.78
• TPSA: 110.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.93
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 42553672) is (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(n2cccc2)N(c2ccc([N+](=O)[O-])cc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is OXIQZFDCGWFPHA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H19ClN4O5/c28-19-13-17(32(34)35)7-8-20(19)31-21-4-3-5-22(33)26(21)25(16-6-9-23-24(12-16)37-15-36-23)18(14-29)27(31)30-10-1-2-11-30/h1-2,6-13,25H,3-5,15H2/t25-/m1/s1.

What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 514.93 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 42553672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).