3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid

C21H26N4O4 — CID 154923830

IUPAC3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid
SMILESCCN1CCC[C@H]1Cn1ccnc1-c1cc2ccc(OC)cc2[nH]c1=O.O=CO
InChIInChI=1S/C20H24N4O2.CH2O2/c1-3-23-9-4-5-15(23)13-24-10-8-21-19(24)17-11-14-6-7-16(26-2)12-18(14)22-20(17)25;2-1-3/h6-8,10-12,15H,3-5,9,13H2,1-2H3,(H,22,25);1H,(H,2,3)/t15-;/m0./s1
InChIKeyIPISRSJRRZJBFI-RSAXXLAASA-N
MW398.46 g/mol
LogP2.59
Rot. Bonds5

About 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid

3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid (PubChem CID 154923830) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid.

Molecular Properties

Compound Name3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid
PubChem CID154923830
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid
SMILESCCN1CCC[C@H]1Cn1ccnc1-c1cc2ccc(OC)cc2[nH]c1=O.O=CO
InChIInChI=1S/C20H24N4O2.CH2O2/c1-3-23-9-4-5-15(23)13-24-10-8-21-19(24)17-11-14-6-7-16(26-2)12-18(14)22-20(17)25;2-1-3/h6-8,10-12,15H,3-5,9,13H2,1-2H3,(H,22,25);1H,(H,2,3)/t15-;/m0./s1
InChIKeyIPISRSJRRZJBFI-RSAXXLAASA-N
XLogP2.59
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-aminopropyl)imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;dihydrochloride
CID 154922122
4-[5-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-2-methoxyphenyl]-1H-pyridin-2-one
CID 166620077
2-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95897586
3-(2-ethylpyrrolidine-1-carbonyl)-6-methoxy-1H-quinolin-2-one
CID 166187773
7-methoxy-3-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 95216039
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 97496283
3-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-7-methoxy-1H-quinolin-2-one
CID 1433253
6-[4-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]phenyl]-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 165426292
1-[[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylimidazole
CID 124614821
(E)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 9087764
7-methoxy-3-[[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 95210664
7-methoxy-3-[[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 56708818

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid?
The IUPAC name of 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid (CID 154923830) is 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid.
What is the SMILES notation for 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid?
The canonical SMILES for 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid is CCN1CCC[C@H]1Cn1ccnc1-c1cc2ccc(OC)cc2[nH]c1=O.O=CO.
What is the InChIKey of 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid?
The InChIKey is IPISRSJRRZJBFI-RSAXXLAASA-N. The full InChI is InChI=1S/C20H24N4O2.CH2O2/c1-3-23-9-4-5-15(23)13-24-10-8-21-19(24)17-11-14-6-7-16(26-2)12-18(14)22-20(17)25;2-1-3/h6-8,10-12,15H,3-5,9,13H2,1-2H3,(H,22,25);1H,(H,2,3)/t15-;/m0./s1.
What are the key properties of 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid?
3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid has a molecular weight of 398.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-7-methoxy-1H-quinolin-2-one;formic acid is sourced from PubChem (CID 154923830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).