N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide

C26H32N4O3 — CID 58995010

About N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58995010) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 58995010
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)nc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C26H32N4O3/c1-6-19-15-27-23(28-19)24(31)29-20-7-8-21(26(32)13-16(2)33-17(3)14-26)30-22(20)18-9-11-25(4,5)12-10-18/h1,7-9,15-17,32H,10-14H2,2-5H3,(H,27,28)(H,29,31)/t16-,17+,26?
• InChIKey: VCAQMCVYYSLJON-QUZBXDHSSA-N
• XLogP: 4.41
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	4.41
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-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58995010) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is VCAQMCVYYSLJON-QUZBXDHSSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-6-19-15-27-23(28-19)24(31)29-20-7-8-21(26(32)13-16(2)33-17(3)14-26)30-22(20)18-9-11-25(4,5)12-10-18/h1,7-9,15-17,32H,10-14H2,2-5H3,(H,27,28)(H,29,31)/t16-,17+,26?.

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58995010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).