N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide

C23H29N5O2 — CID 163800455

About N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide

N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide (PubChem CID 163800455) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
• PubChem CID: 163800455
• Molecular Formula: C23H29N5O2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.23
• IUPAC Name: N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
• SMILES: C#CCC1CCC(n2c(CC(=O)NCC(C)(C)O)nc3cnc4[nH]ccc4c32)CC1
• InChI: InChI=1S/C23H29N5O2/c1-4-5-15-6-8-16(9-7-15)28-19(12-20(29)26-14-23(2,3)30)27-18-13-25-22-17(21(18)28)10-11-24-22/h1,10-11,13,15-16,30H,5-9,12,14H2,2-3H3,(H,24,25)(H,26,29)
• InChIKey: NEMKMJLGCSUOAA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?

The IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide (CID 163800455) is N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide.

What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?

The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide is C#CCC1CCC(n2c(CC(=O)NCC(C)(C)O)nc3cnc4[nH]ccc4c32)CC1.

What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?

The InChIKey is NEMKMJLGCSUOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-5-15-6-8-16(9-7-15)28-19(12-20(29)26-14-23(2,3)30)27-18-13-25-22-17(21(18)28)10-11-24-22/h1,10-11,13,15-16,30H,5-9,12,14H2,2-3H3,(H,24,25)(H,26,29).

What are the key properties of N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?

N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide is sourced from PubChem (CID 163800455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).