N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide

C25H31N5O4 — CID 130349137

IUPACN-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESC[C@]1(CO)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)n2)C[C@@](C)(CO)O1
InChIInChI=1S/C25H31N5O4/c1-24(14-31)10-17(11-25(2,15-32)34-24)19-8-9-20(21(29-19)16-6-4-3-5-7-16)30-23(33)22-27-13-18(12-26)28-22/h6,8-9,13,17,31-32H,3-5,7,10-11,14-15H2,1-2H3,(H,27,28)(H,30,33)/t17?,24-,25+
InChIKeyCVYPHMWSSFJEBO-NPLQWPCOSA-N
MW465.55 g/mol
LogP3.28
Rot. Bonds6

About N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide

N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 130349137) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID130349137
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC NameN-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESC[C@]1(CO)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)n2)C[C@@](C)(CO)O1
InChIInChI=1S/C25H31N5O4/c1-24(14-31)10-17(11-25(2,15-32)34-24)19-8-9-20(21(29-19)16-6-4-3-5-7-16)30-23(33)22-27-13-18(12-26)28-22/h6,8-9,13,17,31-32H,3-5,7,10-11,14-15H2,1-2H3,(H,27,28)(H,30,33)/t17?,24-,25+
InChIKeyCVYPHMWSSFJEBO-NPLQWPCOSA-N
XLogP3.28
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 11997679
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 134172156
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(hydroxymethyl)-1-methyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 172628599
5-cyano-N-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 11714169
3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 24874798
N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 24759611
5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24785380
5-cyano-N-[2-(cyclohexen-1-yl)-4-pyridin-2-ylphenyl]-1H-imidazole-2-carboxamide
CID 24759173
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 172628527
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1-hydroxycyclopentyl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 58993714
5-cyano-N-[2-(cyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
CID 71157223
N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
CID 172628611

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide (CID 130349137) is N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide is C[C@]1(CO)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)n2)C[C@@](C)(CO)O1.
What is the InChIKey of N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is CVYPHMWSSFJEBO-NPLQWPCOSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-24(14-31)10-17(11-25(2,15-32)34-24)19-8-9-20(21(29-19)16-6-4-3-5-7-16)30-23(33)22-27-13-18(12-26)28-22/h6,8-9,13,17,31-32H,3-5,7,10-11,14-15H2,1-2H3,(H,27,28)(H,30,33)/t17?,24-,25+.
What are the key properties of N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(cyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 130349137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).