2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C29H39N3O5 — CID 110066777

About 2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110066777) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110066777
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: 2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: COc1cc(CNC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)cc2c1OCO2
• InChI: InChI=1S/C29H39N3O5/c1-20(2)31-12-8-6-5-7-9-13-32(21(3)33)25-11-10-23(16-24(25)18-31)29(34)30-17-22-14-26(35-4)28-27(15-22)36-19-37-28/h10-11,14-16,20H,5-9,12-13,17-19H2,1-4H3,(H,30,34)
• InChIKey: COZDWFHNKQSWEZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110066777) is 2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)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-[(7-methoxy-1,3-benzodioxol-5-yl)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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COc1cc(CNC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)cc2c1OCO2.

What is the InChIKey of 2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is COZDWFHNKQSWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-20(2)31-12-8-6-5-7-9-13-32(21(3)33)25-11-10-23(16-24(25)18-31)29(34)30-17-22-14-26(35-4)28-27(15-22)36-19-37-28/h10-11,14-16,20H,5-9,12-13,17-19H2,1-4H3,(H,30,34).

What are the key properties of 2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110066777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).