2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide

C27H31N3O — CID 99885807

About 2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide

2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide (PubChem CID 99885807) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
• PubChem CID: 99885807
• Molecular Formula: C27H31N3O
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.25
• IUPAC Name: 2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
• SMILES: Cc1cc2c(cc1/C=N\NC(=O)Cc1cccc3ccccc13)[C@@H](C)CC(C)(C)N2C
• InChI: InChI=1S/C27H31N3O/c1-18-13-25-24(19(2)16-27(3,4)30(25)5)14-22(18)17-28-29-26(31)15-21-11-8-10-20-9-6-7-12-23(20)21/h6-14,17,19H,15-16H2,1-5H3,(H,29,31)/b28-17-/t19-/m0/s1
• InChIKey: CPPSZFHPTKGDBN-JTOGBTRBSA-N
• XLogP: 5.56
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide?

The IUPAC name of 2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide (CID 99885807) is 2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide is Cc1cc2c(cc1/C=N\NC(=O)Cc1cccc3ccccc13)[C@@H](C)CC(C)(C)N2C.

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

The InChIKey is CPPSZFHPTKGDBN-JTOGBTRBSA-N. The full InChI is InChI=1S/C27H31N3O/c1-18-13-25-24(19(2)16-27(3,4)30(25)5)14-22(18)17-28-29-26(31)15-21-11-8-10-20-9-6-7-12-23(20)21/h6-14,17,19H,15-16H2,1-5H3,(H,29,31)/b28-17-/t19-/m0/s1.

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

2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide has a molecular weight of 413.57 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide is sourced from PubChem (CID 99885807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).