(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C31H27ClN4O3 — CID 40618014

About (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 40618014) has the molecular formula C31H27ClN4O3 and a molecular weight of 539.04 g/mol. Its IUPAC name is (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 40618014
• Molecular Formula: C31H27ClN4O3
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.18
• IUPAC Name: (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: N#CC1(C#N)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@@H]21
• InChI: InChI=1S/C31H27ClN4O3/c32-23-7-5-22(12-25(23)36(38)39)27-28(29(37)30-13-18-9-19(14-30)11-20(10-18)15-30)35-24-4-2-1-3-21(24)6-8-26(35)31(27,16-33)17-34/h1-8,12,18-20,26-28H,9-11,13-15H2/t18?,19?,20?,26-,27+,28+,30?/m1/s1
• InChIKey: ZWZFGQHGSRWQTE-MVWQYYOUSA-N
• XLogP: 6.44
• TPSA: 111.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 40618014) is (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

What is the SMILES notation for (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The canonical SMILES for (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@@H]21.

What is the InChIKey of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The InChIKey is ZWZFGQHGSRWQTE-MVWQYYOUSA-N. The full InChI is InChI=1S/C31H27ClN4O3/c32-23-7-5-22(12-25(23)36(38)39)27-28(29(37)30-13-18-9-19(14-30)11-20(10-18)15-30)35-24-4-2-1-3-21(24)6-8-26(35)31(27,16-33)17-34/h1-8,12,18-20,26-28H,9-11,13-15H2/t18?,19?,20?,26-,27+,28+,30?/m1/s1.

What are the key properties of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 539.04 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 40618014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).