methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate

C36H44N2O2 — CID 10578287

About methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate

methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate (PubChem CID 10578287) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
• PubChem CID: 10578287
• Molecular Formula: C36H44N2O2
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.34
• IUPAC Name: methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
• SMILES: CCCCCCCN1c2ccccc2N=C(c2ccc(C(=O)OC)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C36H44N2O2/c1-7-8-9-10-13-22-38-31-15-12-11-14-30(31)37-33(25-16-18-26(19-17-25)34(39)40-6)27-23-28-29(24-32(27)38)36(4,5)21-20-35(28,2)3/h11-12,14-19,23-24H,7-10,13,20-22H2,1-6H3
• InChIKey: KTYCOQZZEBVOQS-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?

The IUPAC name of methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate (CID 10578287) is methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate.

What is the SMILES notation for methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?

The canonical SMILES for methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate is CCCCCCCN1c2ccccc2N=C(c2ccc(C(=O)OC)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C.

What is the InChIKey of methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?

The InChIKey is KTYCOQZZEBVOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O2/c1-7-8-9-10-13-22-38-31-15-12-11-14-30(31)37-33(25-16-18-26(19-17-25)34(39)40-6)27-23-28-29(24-32(27)38)36(4,5)21-20-35(28,2)3/h11-12,14-19,23-24H,7-10,13,20-22H2,1-6H3.

What are the key properties of methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?

methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate has a molecular weight of 536.76 g/mol, XLogP of 9.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate is sourced from PubChem (CID 10578287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).