5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide

C26H35N5O3 — CID 45217444

About 5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide

5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide (PubChem CID 45217444) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
• PubChem CID: 45217444
• Molecular Formula: C26H35N5O3
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.27
• IUPAC Name: 5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
• SMILES: COCc1ccc(C(=O)NC(CC(C)C)c2nnc3n2CCN(Cc2cccc(C)c2)CC3)o1
• InChI: InChI=1S/C26H35N5O3/c1-18(2)14-22(27-26(32)23-9-8-21(34-23)17-33-4)25-29-28-24-10-11-30(12-13-31(24)25)16-20-7-5-6-19(3)15-20/h5-9,15,18,22H,10-14,16-17H2,1-4H3,(H,27,32)
• InChIKey: QQBWSBYWDWGXGE-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide (CID 45217444) is 5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide is COCc1ccc(C(=O)NC(CC(C)C)c2nnc3n2CCN(Cc2cccc(C)c2)CC3)o1.

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

The InChIKey is QQBWSBYWDWGXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-18(2)14-22(27-26(32)23-9-8-21(34-23)17-33-4)25-29-28-24-10-11-30(12-13-31(24)25)16-20-7-5-6-19(3)15-20/h5-9,15,18,22H,10-14,16-17H2,1-4H3,(H,27,32).

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

5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide is sourced from PubChem (CID 45217444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).