4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid

C27H33N5O5 — CID 166595596

IUPAC4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C(=O)OO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H33N5O5/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)37-27(5,13-17)24(34)36-35/h6-8,15,17,35H,9-13H2,1-5H3,(H,29,30)(H,32,33)
InChIKeyCQVMBRZRVCWMST-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.97
Rot. Bonds5

About 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid

4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid (PubChem CID 166595596) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid.

Molecular Properties

Compound Name4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid
PubChem CID166595596
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Name4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C(=O)OO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H33N5O5/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)37-27(5,13-17)24(34)36-35/h6-8,15,17,35H,9-13H2,1-5H3,(H,29,30)(H,32,33)
InChIKeyCQVMBRZRVCWMST-UHFFFAOYSA-N
XLogP4.97
TPSA150.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid?
The IUPAC name of 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid (CID 166595596) is 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid.
What is the SMILES notation for 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid?
The canonical SMILES for 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C(=O)OO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid?
The InChIKey is CQVMBRZRVCWMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)37-27(5,13-17)24(34)36-35/h6-8,15,17,35H,9-13H2,1-5H3,(H,29,30)(H,32,33).
What are the key properties of 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid?
4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid has a molecular weight of 507.59 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboperoxoic acid is sourced from PubChem (CID 166595596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).