2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C33H48N4O2 — CID 110066774

About 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110066774) has the molecular formula C33H48N4O2 and a molecular weight of 532.77 g/mol. Its IUPAC name is 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110066774
• Molecular Formula: C33H48N4O2
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.38
• IUPAC Name: 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3ccccc3CN3CCCCC3)ccc21
• InChI: InChI=1S/C33H48N4O2/c1-26(2)36-20-12-5-4-6-13-21-37(27(3)38)32-17-16-28(22-31(32)25-36)33(39)34-23-29-14-8-9-15-30(29)24-35-18-10-7-11-19-35/h8-9,14-17,22,26H,4-7,10-13,18-21,23-25H2,1-3H3,(H,34,39)
• InChIKey: MLGMZBGLLNKSHI-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110066774) is 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3ccccc3CN3CCCCC3)ccc21.

What is the InChIKey of 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is MLGMZBGLLNKSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O2/c1-26(2)36-20-12-5-4-6-13-21-37(27(3)38)32-17-16-28(22-31(32)25-36)33(39)34-23-29-14-8-9-15-30(29)24-35-18-10-7-11-19-35/h8-9,14-17,22,26H,4-7,10-13,18-21,23-25H2,1-3H3,(H,34,39).

What are the key properties of 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 532.77 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110066774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).