1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

C25H31FN4O — CID 134242538

IUPAC1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESC[C@@H]1C[C@H](c2cc(F)c(C3C=N3)c3ncccc23)CN(C(=O)CC2CCN(C)CC2)C1
InChIInChI=1S/C25H31FN4O/c1-16-10-18(15-30(14-16)23(31)11-17-5-8-29(2)9-6-17)20-12-21(26)24(22-13-28-22)25-19(20)4-3-7-27-25/h3-4,7,12-13,16-18,22H,5-6,8-11,14-15H2,1-2H3/t16-,18+,22?/m1/s1
InChIKeyYKJIIKNMMXLRHE-CKYAKLRSSA-N
MW422.55 g/mol
LogP4.18
Rot. Bonds4

About 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 134242538) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID134242538
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESC[C@@H]1C[C@H](c2cc(F)c(C3C=N3)c3ncccc23)CN(C(=O)CC2CCN(C)CC2)C1
InChIInChI=1S/C25H31FN4O/c1-16-10-18(15-30(14-16)23(31)11-17-5-8-29(2)9-6-17)20-12-21(26)24(22-13-28-22)25-19(20)4-3-7-27-25/h3-4,7,12-13,16-18,22H,5-6,8-11,14-15H2,1-2H3/t16-,18+,22?/m1/s1
InChIKeyYKJIIKNMMXLRHE-CKYAKLRSSA-N
XLogP4.18
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R,5R)-3-[8-(aminomethyl)quinolin-5-yl]-5-methylpiperidin-1-yl]-2-cyclopropylethanone
CID 155462113
5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
CID 134229159
1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 147754805
5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
CID 134229304
(3R,5R)-3-[8-(2H-azirin-2-yl)quinolin-5-yl]-5-methylpiperidine-1-carboxamide
CID 155461974
(3R,5R)-3-methyl-N-(1-methylpiperidin-4-yl)-5-[8-(trifluoromethoxy)quinolin-5-yl]piperidine-1-carboxamide
CID 134237261
5-[(3S)-5-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]quinoline-8-carbonitrile
CID 134242487
5-[1-[2-(1-aminocyclopropyl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
CID 134253889
1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 158528192
5-[(3R,5R)-1-[2-(azetidin-1-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
CID 134237236
5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
CID 134229295
2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 134229268

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (CID 134242538) is 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is C[C@@H]1C[C@H](c2cc(F)c(C3C=N3)c3ncccc23)CN(C(=O)CC2CCN(C)CC2)C1.
What is the InChIKey of 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is YKJIIKNMMXLRHE-CKYAKLRSSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-16-10-18(15-30(14-16)23(31)11-17-5-8-29(2)9-6-17)20-12-21(26)24(22-13-28-22)25-19(20)4-3-7-27-25/h3-4,7,12-13,16-18,22H,5-6,8-11,14-15H2,1-2H3/t16-,18+,22?/m1/s1.
What are the key properties of 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 422.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 134242538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).