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

C24H35N5O4 — CID 45177117

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

N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (PubChem CID 45177117) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
• PubChem CID: 45177117
• Molecular Formula: C24H35N5O4
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.27
• IUPAC Name: N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
• SMILES: COc1cc(CN2CCc3nnc(C(NC(=O)C4CCOC4)C(C)C)n3CC2)cc(OC)c1
• InChI: InChI=1S/C24H35N5O4/c1-16(2)22(25-24(30)18-6-10-33-15-18)23-27-26-21-5-7-28(8-9-29(21)23)14-17-11-19(31-3)13-20(12-17)32-4/h11-13,16,18,22H,5-10,14-15H2,1-4H3,(H,25,30)
• InChIKey: LBFBQQMBHZNKMY-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (CID 45177117) is N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide.

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

The canonical SMILES for N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide is COc1cc(CN2CCc3nnc(C(NC(=O)C4CCOC4)C(C)C)n3CC2)cc(OC)c1.

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

The InChIKey is LBFBQQMBHZNKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-16(2)22(25-24(30)18-6-10-33-15-18)23-27-26-21-5-7-28(8-9-29(21)23)14-17-11-19(31-3)13-20(12-17)32-4/h11-13,16,18,22H,5-10,14-15H2,1-4H3,(H,25,30).

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

N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide is sourced from PubChem (CID 45177117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).