N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide

C26H30N4O — CID 99885692

About N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 99885692) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
• PubChem CID: 99885692
• Molecular Formula: C26H30N4O
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.24
• IUPAC Name: N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
• SMILES: Cc1cc2c(cc1/C=N\NC(=O)c1ccccc1-n1cccc1)[C@H](C)CC(C)(C)N2C
• InChI: InChI=1S/C26H30N4O/c1-18-14-24-22(19(2)16-26(3,4)29(24)5)15-20(18)17-27-28-25(31)21-10-6-7-11-23(21)30-12-8-9-13-30/h6-15,17,19H,16H2,1-5H3,(H,28,31)/b27-17-/t19-/m1/s1
• InChIKey: IFXJBKORXNMHGE-VXIMLZEYSA-N
• XLogP: 5.27
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide?

The IUPAC name of N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide (CID 99885692) is N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide.

What is the SMILES notation for N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide?

The canonical SMILES for N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide is Cc1cc2c(cc1/C=N\NC(=O)c1ccccc1-n1cccc1)[C@H](C)CC(C)(C)N2C.

What is the InChIKey of N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide?

The InChIKey is IFXJBKORXNMHGE-VXIMLZEYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-18-14-24-22(19(2)16-26(3,4)29(24)5)15-20(18)17-27-28-25(31)21-10-6-7-11-23(21)30-12-8-9-13-30/h6-15,17,19H,16H2,1-5H3,(H,28,31)/b27-17-/t19-/m1/s1.

What are the key properties of N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide?

N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 414.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 99885692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).