(2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one

C27H31N3O — CID 95065692

IUPAC(2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCC2(CC1)Nc1ccc(C)c(C)c1-n1cccc12)c1ccccc1
InChIInChI=1S/C27H31N3O/c1-4-22(21-9-6-5-7-10-21)26(31)29-17-14-27(15-18-29)24-11-8-16-30(24)25-20(3)19(2)12-13-23(25)28-27/h5-13,16,22,28H,4,14-15,17-18H2,1-3H3/t22-/m1/s1
InChIKeyWKDGFOHHYSUJGX-JOCHJYFZSA-N
MW413.57 g/mol
LogP5.53
Rot. Bonds3

About (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one

(2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one (PubChem CID 95065692) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one
PubChem CID95065692
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name(2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCC2(CC1)Nc1ccc(C)c(C)c1-n1cccc12)c1ccccc1
InChIInChI=1S/C27H31N3O/c1-4-22(21-9-6-5-7-10-21)26(31)29-17-14-27(15-18-29)24-11-8-16-30(24)25-20(3)19(2)12-13-23(25)28-27/h5-13,16,22,28H,4,14-15,17-18H2,1-3H3/t22-/m1/s1
InChIKeyWKDGFOHHYSUJGX-JOCHJYFZSA-N
XLogP5.53
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(benzenesulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53058047
[3-(dimethylamino)phenyl]-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone
CID 53058156
1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025795
3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276815
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
1'-(2,5-dimethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53058057
1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
CID 107406380
4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide
CID 107161116
3-amino-1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-1-one
CID 62937432
N-[(2S)-butan-2-yl]-7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide
CID 92752337
5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169516
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one (CID 95065692) is (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CCC2(CC1)Nc1ccc(C)c(C)c1-n1cccc12)c1ccccc1.
What is the InChIKey of (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one?
The InChIKey is WKDGFOHHYSUJGX-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N3O/c1-4-22(21-9-6-5-7-10-21)26(31)29-17-14-27(15-18-29)24-11-8-16-30(24)25-20(3)19(2)12-13-23(25)28-27/h5-13,16,22,28H,4,14-15,17-18H2,1-3H3/t22-/m1/s1.
What are the key properties of (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one?
(2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one has a molecular weight of 413.57 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 95065692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).