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

C26H35N5O5 — CID 42345312

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

N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide (PubChem CID 42345312) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)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: N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
• PubChem CID: 42345312
• Molecular Formula: C26H35N5O5
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.26
• IUPAC Name: N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
• SMILES: COc1cc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc(OC)c1OC
• InChI: InChI=1S/C26H35N5O5/c1-17(2)13-19(27-26(32)20-7-6-12-36-20)25-29-28-23-8-9-30(10-11-31(23)25)16-18-14-21(33-3)24(35-5)22(15-18)34-4/h6-7,12,14-15,17,19H,8-11,13,16H2,1-5H3,(H,27,32)/t19-/m1/s1
• InChIKey: ZXQSNBUHDOYFPT-LJQANCHMSA-N
• XLogP: 3.47
• TPSA: 103.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)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 N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide (CID 42345312) is N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)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 N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)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 N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide is COc1cc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc(OC)c1OC.

What is the InChIKey of N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)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 ZXQSNBUHDOYFPT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-17(2)13-19(27-26(32)20-7-6-12-36-20)25-29-28-23-8-9-30(10-11-31(23)25)16-18-14-21(33-3)24(35-5)22(15-18)34-4/h6-7,12,14-15,17,19H,8-11,13,16H2,1-5H3,(H,27,32)/t19-/m1/s1.

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

N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)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 497.60 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)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 42345312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).