N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide

C23H35N5O4 — CID 45193850

About N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide

N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide (PubChem CID 45193850) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide
• PubChem CID: 45193850
• Molecular Formula: C23H35N5O4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.27
• IUPAC Name: N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide
• SMILES: COCC(=O)NC(c1nnc2n1CCN(Cc1ccc(OC)c(C)c1OC)CC2)C(C)C
• InChI: InChI=1S/C23H35N5O4/c1-15(2)21(24-20(29)14-30-4)23-26-25-19-9-10-27(11-12-28(19)23)13-17-7-8-18(31-5)16(3)22(17)32-6/h7-8,15,21H,9-14H2,1-6H3,(H,24,29)
• InChIKey: KIHZBHFSLZNSTN-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide?

The IUPAC name of N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide (CID 45193850) is N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide.

What is the SMILES notation for N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide?

The canonical SMILES for N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide is COCC(=O)NC(c1nnc2n1CCN(Cc1ccc(OC)c(C)c1OC)CC2)C(C)C.

What is the InChIKey of N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide?

The InChIKey is KIHZBHFSLZNSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-15(2)21(24-20(29)14-30-4)23-26-25-19-9-10-27(11-12-28(19)23)13-17-7-8-18(31-5)16(3)22(17)32-6/h7-8,15,21H,9-14H2,1-6H3,(H,24,29).

What are the key properties of N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide?

N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide has a molecular weight of 445.56 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 45193850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).