2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C30H43N3O3 — CID 110070591

About 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110070591) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110070591
• Molecular Formula: C30H43N3O3
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.33
• IUPAC Name: 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N(CCO)Cc3ccccc3)ccc21
• InChI: InChI=1S/C30H43N3O3/c1-24(2)21-31-16-10-5-4-6-11-17-33(25(3)35)29-15-14-27(20-28(29)23-31)30(36)32(18-19-34)22-26-12-8-7-9-13-26/h7-9,12-15,20,24,34H,4-6,10-11,16-19,21-23H2,1-3H3
• InChIKey: FRJYEJAARGVHFQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110070591) is 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N(CCO)Cc3ccccc3)ccc21.

What is the InChIKey of 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is FRJYEJAARGVHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-24(2)21-31-16-10-5-4-6-11-17-33(25(3)35)29-15-14-27(20-28(29)23-31)30(36)32(18-19-34)22-26-12-8-7-9-13-26/h7-9,12-15,20,24,34H,4-6,10-11,16-19,21-23H2,1-3H3.

What are the key properties of 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 493.69 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110070591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).