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

C25H31N5O5 — CID 26343774

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

N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide (PubChem CID 26343774) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
• PubChem CID: 26343774
• Molecular Formula: C25H31N5O5
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
• SMILES: COCc1ccc(C(=O)NCc2nnc3n2CCN(C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)o1
• InChI: InChI=1S/C25H31N5O5/c1-17(11-18-3-5-20-22(12-18)34-16-33-20)14-29-8-7-23-27-28-24(30(23)10-9-29)13-26-25(31)21-6-4-19(35-21)15-32-2/h3-6,12,17H,7-11,13-16H2,1-2H3,(H,26,31)/t17-/m1/s1
• InChIKey: ORPBCJAHSUOKQY-QGZVFWFLSA-N
• XLogP: 2.41
• TPSA: 103.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide (CID 26343774) is N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide is COCc1ccc(C(=O)NCc2nnc3n2CCN(C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)o1.

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

The InChIKey is ORPBCJAHSUOKQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-17(11-18-3-5-20-22(12-18)34-16-33-20)14-29-8-7-23-27-28-24(30(23)10-9-29)13-26-25(31)21-6-4-19(35-21)15-32-2/h3-6,12,17H,7-11,13-16H2,1-2H3,(H,26,31)/t17-/m1/s1.

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

N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide is sourced from PubChem (CID 26343774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).