2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C30H50N4O2 — CID 133072757

About 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 133072757) has the molecular formula C30H50N4O2 and a molecular weight of 498.76 g/mol. Its IUPAC name is 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 133072757
• Molecular Formula: C30H50N4O2
• Molecular Weight: 498.76 g/mol
• Exact Mass: 498.39
• IUPAC Name: 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCC3CCCN(C)C3)ccc21
• InChI: InChI=1S/C30H50N4O2/c1-24(2)15-20-33-18-8-6-5-7-9-19-34(25(3)35)29-13-12-27(21-28(29)23-33)30(36)31-16-14-26-11-10-17-32(4)22-26/h12-13,21,24,26H,5-11,14-20,22-23H2,1-4H3,(H,31,36)
• InChIKey: NWWWRBWYODOEDN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 55.89 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	498.76
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 133072757) is 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCC3CCCN(C)C3)ccc21.

What is the InChIKey of 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is NWWWRBWYODOEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O2/c1-24(2)15-20-33-18-8-6-5-7-9-19-34(25(3)35)29-13-12-27(21-28(29)23-33)30(36)31-16-14-26-11-10-17-32(4)22-26/h12-13,21,24,26H,5-11,14-20,22-23H2,1-4H3,(H,31,36).

What are the key properties of 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 498.76 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 133072757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).