5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide

C26H28N4O3 — CID 71017933

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CC4C=C[C@H](C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H28N4O3/c1-25(2)9-7-16(8-10-25)21-11-17(26(32)12-19-4-5-20(13-26)33-19)3-6-22(21)30-24(31)23-28-15-18(14-27)29-23/h3-7,11,15,19-20,32H,8-10,12-13H2,1-2H3,(H,28,29)(H,30,31)/t19-,20?,26?/m1/s1
InChIKeyKXPTVZLFHYVEEA-GEUIHZRBSA-N
MW444.54 g/mol
LogP4.43
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 71017933) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID71017933
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CC4C=C[C@H](C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H28N4O3/c1-25(2)9-7-16(8-10-25)21-11-17(26(32)12-19-4-5-20(13-26)33-19)3-6-22(21)30-24(31)23-28-15-18(14-27)29-23/h3-7,11,15,19-20,32H,8-10,12-13H2,1-2H3,(H,28,29)(H,30,31)/t19-,20?,26?/m1/s1
InChIKeyKXPTVZLFHYVEEA-GEUIHZRBSA-N
XLogP4.43
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide (CID 71017933) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CC4C=C[C@H](C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is KXPTVZLFHYVEEA-GEUIHZRBSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-25(2)9-7-16(8-10-25)21-11-17(26(32)12-19-4-5-20(13-26)33-19)3-6-22(21)30-24(31)23-28-15-18(14-27)29-23/h3-7,11,15,19-20,32H,8-10,12-13H2,1-2H3,(H,28,29)(H,30,31)/t19-,20?,26?/m1/s1.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 71017933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).