1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one

C26H35N3O2 — CID 110063741

About 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one

1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one (PubChem CID 110063741) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
• PubChem CID: 110063741
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CCCCCCCN(C(=O)c2ccc(CN)cc2)Cc2ccccc21
• InChI: InChI=1S/C26H35N3O2/c1-20(2)25(30)29-17-9-5-3-4-8-16-28(19-23-10-6-7-11-24(23)29)26(31)22-14-12-21(18-27)13-15-22/h6-7,10-15,20H,3-5,8-9,16-19,27H2,1-2H3
• InChIKey: VMSOSQVHPXKBLL-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one (CID 110063741) is 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCCCCCN(C(=O)c2ccc(CN)cc2)Cc2ccccc21.

What is the InChIKey of 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?

The InChIKey is VMSOSQVHPXKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-20(2)25(30)29-17-9-5-3-4-8-16-28(19-23-10-6-7-11-24(23)29)26(31)22-14-12-21(18-27)13-15-22/h6-7,10-15,20H,3-5,8-9,16-19,27H2,1-2H3.

What are the key properties of 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?

1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one has a molecular weight of 421.59 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110063741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).