1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one

C28H42N6O3 — CID 133072138

About 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one

1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one (PubChem CID 133072138) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
• PubChem CID: 133072138
• Molecular Formula: C28H42N6O3
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.33
• IUPAC Name: 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
• SMILES: CC(=O)N1CCCCCCCN(C(=O)CCn2nc(C)nc2C)Cc2ccc(CN3CCOCC3)cc21
• InChI: InChI=1S/C28H42N6O3/c1-22-29-23(2)34(30-22)14-11-28(36)32-12-7-5-4-6-8-13-33(24(3)35)27-19-25(9-10-26(27)21-32)20-31-15-17-37-18-16-31/h9-10,19H,4-8,11-18,20-21H2,1-3H3
• InChIKey: FNIVAGDSKKVPGN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?

The IUPAC name of 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one (CID 133072138) is 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one is CC(=O)N1CCCCCCCN(C(=O)CCn2nc(C)nc2C)Cc2ccc(CN3CCOCC3)cc21.

What is the InChIKey of 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?

The InChIKey is FNIVAGDSKKVPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O3/c1-22-29-23(2)34(30-22)14-11-28(36)32-12-7-5-4-6-8-13-33(24(3)35)27-19-25(9-10-26(27)21-32)20-31-15-17-37-18-16-31/h9-10,19H,4-8,11-18,20-21H2,1-3H3.

What are the key properties of 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?

1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 510.68 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 133072138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).