N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

C25H41N5O2 — CID 45203171

About N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (PubChem CID 45203171) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
• PubChem CID: 45203171
• Molecular Formula: C25H41N5O2
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.33
• IUPAC Name: N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
• SMILES: CC1=C(CCN2CCc3nnc(C(C)NC(=O)C4CCOCC4)n3CC2)C(C)(C)CCC1
• InChI: InChI=1S/C25H41N5O2/c1-18-6-5-11-25(3,4)21(18)7-12-29-13-8-22-27-28-23(30(22)15-14-29)19(2)26-24(31)20-9-16-32-17-10-20/h19-20H,5-17H2,1-4H3,(H,26,31)
• InChIKey: ZHRZWKHLMZVDQX-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (CID 45203171) is N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.

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

The canonical SMILES for N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is CC1=C(CCN2CCc3nnc(C(C)NC(=O)C4CCOCC4)n3CC2)C(C)(C)CCC1.

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

The InChIKey is ZHRZWKHLMZVDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-18-6-5-11-25(3,4)21(18)7-12-29-13-8-22-27-28-23(30(22)15-14-29)19(2)26-24(31)20-9-16-32-17-10-20/h19-20H,5-17H2,1-4H3,(H,26,31).

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

N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide has a molecular weight of 443.64 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 45203171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).