3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one

C21H22N4O2 — CID 175692263

IUPAC3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one
SMILESCOCCC(=O)N1CC2(CCn3nc(-c4cnc5ccccc5c4)cc32)C1
InChIInChI=1S/C21H22N4O2/c1-27-9-6-20(26)24-13-21(14-24)7-8-25-19(21)11-18(23-25)16-10-15-4-2-3-5-17(15)22-12-16/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyURRXSLFMRCZSMR-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.62
Rot. Bonds4

About 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one

3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one (PubChem CID 175692263) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one
PubChem CID175692263
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one
SMILESCOCCC(=O)N1CC2(CCn3nc(-c4cnc5ccccc5c4)cc32)C1
InChIInChI=1S/C21H22N4O2/c1-27-9-6-20(26)24-13-21(14-24)7-8-25-19(21)11-18(23-25)16-10-15-4-2-3-5-17(15)22-12-16/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyURRXSLFMRCZSMR-UHFFFAOYSA-N
XLogP2.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 175692683
2-quinolin-3-yl-N-(2,2,2-trifluoroethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 175692684
N-ethyl-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxamide
CID 175692158
N-(2-oxopyrrolidin-3-yl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 175692632
1'-(1H-imidazol-5-ylmethyl)-2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]
CID 175692209
N-ethyl-2-(6-fluoroquinolin-3-yl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 175692242
[1-(1-methylimidazol-2-yl)ethylamino]-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl)methanol
CID 156726603
2-[6-amino-5-[(1S)-1-(2-chlorophenyl)ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164858675
3-methoxy-1-[4-(1,6-naphthyridin-7-yl)piperidin-1-yl]propan-1-one
CID 175657740
2-[6-amino-5-(pyridin-2-ylmethoxy)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859442
2-(6-amino-5-methyl-3-pyridinyl)-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164859817
N-[2-[1-(3-methoxypropanoyl)piperidin-4-yl]quinolin-3-yl]acetamide
CID 92550579

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one?
The IUPAC name of 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one (CID 175692263) is 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one.
What is the SMILES notation for 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one?
The canonical SMILES for 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one is COCCC(=O)N1CC2(CCn3nc(-c4cnc5ccccc5c4)cc32)C1.
What is the InChIKey of 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one?
The InChIKey is URRXSLFMRCZSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-9-6-20(26)24-13-21(14-24)7-8-25-19(21)11-18(23-25)16-10-15-4-2-3-5-17(15)22-12-16/h2-5,10-12H,6-9,13-14H2,1H3.
What are the key properties of 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one?
3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one has a molecular weight of 362.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(2-quinolin-3-ylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-yl)propan-1-one is sourced from PubChem (CID 175692263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).