5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine

C17H30N4O3 — CID 144689917

IUPAC5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine
SMILESC#Cc1cnc(C2CCCN2C)[nH]1.C=O.CC(C)C(O)C=O.CN
InChIInChI=1S/C10H13N3.C5H10O2.CH5N.CH2O/c1-3-8-7-11-10(12-8)9-5-4-6-13(9)2;1-4(2)5(7)3-6;2*1-2/h1,7,9H,4-6H2,2H3,(H,11,12);3-5,7H,1-2H3;2H2,1H3;1H2
InChIKeyILKRCSYWEMXVMU-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.75
Rot. Bonds3

About 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine

5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine (PubChem CID 144689917) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine.

Molecular Properties

Compound Name5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine
PubChem CID144689917
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine
SMILESC#Cc1cnc(C2CCCN2C)[nH]1.C=O.CC(C)C(O)C=O.CN
InChIInChI=1S/C10H13N3.C5H10O2.CH5N.CH2O/c1-3-8-7-11-10(12-8)9-5-4-6-13(9)2;1-4(2)5(7)3-6;2*1-2/h1,7,9H,4-6H2,2H3,(H,11,12);3-5,7H,1-2H3;2H2,1H3;1H2
InChIKeyILKRCSYWEMXVMU-UHFFFAOYSA-N
XLogP0.75
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 90910603
2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 123539346
methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58545570
2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole
CID 158953774
formaldehyde;methanamine;2-methoxy-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]pyridazin-3-yl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-(2-oxo-1-phenylethyl)carbamate
CID 143630790
2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal
CID 87525715
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 155345196
methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57385077
1-[5-(1-methylpyrrolidin-2-yl)-1H-imidazol-2-yl]ethanamine
CID 115019985
5-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidine
CID 143630216
(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 141310537
3-ethynyl-5-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 10559473

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine?
The IUPAC name of 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine (CID 144689917) is 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine.
What is the SMILES notation for 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine?
The canonical SMILES for 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine is C#Cc1cnc(C2CCCN2C)[nH]1.C=O.CC(C)C(O)C=O.CN.
What is the InChIKey of 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine?
The InChIKey is ILKRCSYWEMXVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3.C5H10O2.CH5N.CH2O/c1-3-8-7-11-10(12-8)9-5-4-6-13(9)2;1-4(2)5(7)3-6;2*1-2/h1,7,9H,4-6H2,2H3,(H,11,12);3-5,7H,1-2H3;2H2,1H3;1H2.
What are the key properties of 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine?
5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine has a molecular weight of 338.45 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine is sourced from PubChem (CID 144689917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).