4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

C28H34N4O4 — CID 157418452

IUPAC4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
InChIInChI=1S/C28H34N4O4/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35)/i8D,9D2,10D
InChIKeyPLZYMZWQRCFPLH-LRGHJICDSA-N
MW494.63 g/mol
LogP5.21
Rot. Bonds6

About 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (PubChem CID 157418452) has the molecular formula C28H34N4O4 and a molecular weight of 494.63 g/mol. Its IUPAC name is 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
PubChem CID157418452
Molecular FormulaC28H34N4O4
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
InChIInChI=1S/C28H34N4O4/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35)/i8D,9D2,10D
InChIKeyPLZYMZWQRCFPLH-LRGHJICDSA-N
XLogP5.21
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Edicotinib
CID 25230468
N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
CID 42610739
5-cyano-N-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666548
Zze7Y6QA4R
CID 86271513
GD9M8H3V6H
CID 86271514
(2R,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271606
(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271607
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271697
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271698
(2R,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 118670487
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 118670492
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 155922403

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
The IUPAC name of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (CID 157418452) is 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.
What is the SMILES notation for 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
The canonical SMILES for 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].
What is the InChIKey of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
The InChIKey is PLZYMZWQRCFPLH-LRGHJICDSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35)/i8D,9D2,10D.
What are the key properties of 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid has a molecular weight of 494.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is sourced from PubChem (CID 157418452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).