1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one

C17H22N4O2 — CID 97024362

IUPAC1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one
SMILESC[C@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@@H]1N(C)C
InChIInChI=1S/C17H22N4O2/c1-12-9-20(10-15(12)19(2)3)17(23)11-21-14-7-5-4-6-13(14)16(22)8-18-21/h4-8,12,15H,9-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyDJMWXHPNQTWQNM-WFASDCNBSA-N
MW314.39 g/mol
LogP0.81
Rot. Bonds3

About 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one

1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one (PubChem CID 97024362) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one
PubChem CID97024362
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one
SMILESC[C@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@@H]1N(C)C
InChIInChI=1S/C17H22N4O2/c1-12-9-20(10-15(12)19(2)3)17(23)11-21-14-7-5-4-6-13(14)16(22)8-18-21/h4-8,12,15H,9-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyDJMWXHPNQTWQNM-WFASDCNBSA-N
XLogP0.81
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 96512933
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride
CID 120748083
1-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-3-ethylbenzimidazol-2-one
CID 96513038
N-methoxy-N-methyl-2-(4-oxocinnolin-1-yl)acetamide
CID 47118864
(2R)-4-[2-(4-oxocinnolin-1-yl)acetyl]morpholine-2-carboxylic acid
CID 129352878
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide
CID 55949640
1-[2-[4-(4-methylbenzoyl)piperidin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 55956458
2-(4-oxocinnolin-1-yl)acetate
CID 7131157
1-(2-oxopentyl)cinnolin-4-one
CID 62043361
1-[2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]cinnolin-4-one
CID 134044292
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 8969458

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one?
The IUPAC name of 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one (CID 97024362) is 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one.
What is the SMILES notation for 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one?
The canonical SMILES for 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one is C[C@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@@H]1N(C)C.
What is the InChIKey of 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one?
The InChIKey is DJMWXHPNQTWQNM-WFASDCNBSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-9-20(10-15(12)19(2)3)17(23)11-21-14-7-5-4-6-13(14)16(22)8-18-21/h4-8,12,15H,9-11H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one?
1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one has a molecular weight of 314.39 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one is sourced from PubChem (CID 97024362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).