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

C27H20N4O5 — CID 42553669

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

(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 42553669) has the molecular formula C27H20N4O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 42553669
• Molecular Formula: C27H20N4O5
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.14
• IUPAC Name: (4S)-4-(1,3-benzodioxol-5-yl)-1-(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-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H20N4O5/c28-15-20-25(17-6-11-23-24(14-17)36-16-35-23)26-21(4-3-5-22(26)32)30(27(20)29-12-1-2-13-29)18-7-9-19(10-8-18)31(33)34/h1-2,6-14,25H,3-5,16H2/t25-/m0/s1
• InChIKey: XICMSKDDRKBPES-VWLOTQADSA-N
• XLogP: 5.13
• TPSA: 110.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	5.13
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 (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 42553669) is (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-1-(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-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is XICMSKDDRKBPES-VWLOTQADSA-N. The full InChI is InChI=1S/C27H20N4O5/c28-15-20-25(17-6-11-23-24(14-17)36-16-35-23)26-21(4-3-5-22(26)32)30(27(20)29-12-1-2-13-29)18-7-9-19(10-8-18)31(33)34/h1-2,6-14,25H,3-5,16H2/t25-/m0/s1.

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

(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 480.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 42553669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).