4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid

C19H23N5O3 — CID 171706955

IUPAC4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid
SMILESCCn1cncc1-c1nccn1[C@@H]1COC[C@@H]1Cc1ccncc1.O=CO
InChIInChI=1S/C18H21N5O.CH2O2/c1-2-22-13-20-10-16(22)18-21-7-8-23(18)17-12-24-11-15(17)9-14-3-5-19-6-4-14;2-1-3/h3-8,10,13,15,17H,2,9,11-12H2,1H3;1H,(H,2,3)/t15-,17+;/m0./s1
InChIKeyHJUJHWCDJWQYLH-KPVRICSOSA-N
MW369.43 g/mol
LogP2.29
Rot. Bonds5

About 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid

4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid (PubChem CID 171706955) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid.

Molecular Properties

Compound Name4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid
PubChem CID171706955
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid
SMILESCCn1cncc1-c1nccn1[C@@H]1COC[C@@H]1Cc1ccncc1.O=CO
InChIInChI=1S/C18H21N5O.CH2O2/c1-2-22-13-20-10-16(22)18-21-7-8-23(18)17-12-24-11-15(17)9-14-3-5-19-6-4-14;2-1-3/h3-8,10,13,15,17H,2,9,11-12H2,1H3;1H,(H,2,3)/t15-,17+;/m0./s1
InChIKeyHJUJHWCDJWQYLH-KPVRICSOSA-N
XLogP2.29
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formic acid;4-[[(3S,4S)-4-[2-(4-methylphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 171708775
N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid
CID 171711936
4-[[(3S,4S)-4-[2-(4-chloro-2-methylphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 170513336
2,6-dimethoxy-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]phenol
CID 166612194
4-[[(3R,4S)-4-[2-(2,6-difluoro-4-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 166623324
2-methoxy-5-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]phenol
CID 166620172
2-methoxy-4-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]phenol
CID 166620963
4-[[(3S,4S)-4-[2-(2-methoxy-3,5-dimethylphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 170512463
3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 170511440
4-[[(3S,4S)-4-[2-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 166623160
5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine
CID 166620296
4-[[(3S,4S)-4-[2-(4-cyclopentyloxyphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 166618531

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid?
The IUPAC name of 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid (CID 171706955) is 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid.
What is the SMILES notation for 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid?
The canonical SMILES for 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid is CCn1cncc1-c1nccn1[C@@H]1COC[C@@H]1Cc1ccncc1.O=CO.
What is the InChIKey of 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid?
The InChIKey is HJUJHWCDJWQYLH-KPVRICSOSA-N. The full InChI is InChI=1S/C18H21N5O.CH2O2/c1-2-22-13-20-10-16(22)18-21-7-8-23(18)17-12-24-11-15(17)9-14-3-5-19-6-4-14;2-1-3/h3-8,10,13,15,17H,2,9,11-12H2,1H3;1H,(H,2,3)/t15-,17+;/m0./s1.
What are the key properties of 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid?
4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid has a molecular weight of 369.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid is sourced from PubChem (CID 171706955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).