(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone

C24H32ClN3O — CID 59054029

IUPAC(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1
InChIInChI=1S/C24H32ClN3O/c1-3-4-5-6-19-7-9-20(10-8-19)23(29)27-15-13-24(14-16-27)21-11-12-22(25)28(21)18-17-26(24)2/h7-12H,3-6,13-18H2,1-2H3
InChIKeyLKIGZWGFIUJBAF-UHFFFAOYSA-N
MW413.99 g/mol
LogP4.95
Rot. Bonds5

About (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone

(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone (PubChem CID 59054029) has the molecular formula C24H32ClN3O and a molecular weight of 413.99 g/mol. Its IUPAC name is (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone.

Molecular Properties

Compound Name(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone
PubChem CID59054029
Molecular FormulaC24H32ClN3O
Molecular Weight413.99 g/mol
Exact Mass413.22
IUPAC Name(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1
InChIInChI=1S/C24H32ClN3O/c1-3-4-5-6-19-7-9-20(10-8-19)23(29)27-15-13-24(14-16-27)21-11-12-22(25)28(21)18-17-26(24)2/h7-12H,3-6,13-18H2,1-2H3
InChIKeyLKIGZWGFIUJBAF-UHFFFAOYSA-N
XLogP4.95
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.99
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 59054446
4-(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl)-N-ethylbenzenesulfonamide
CID 59054097
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
CID 137481237
(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727447
5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169517
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
CID 3878934
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251
N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 24717523
[4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone
CID 139844776

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone?
The IUPAC name of (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone (CID 59054029) is (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone.
What is the SMILES notation for (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone?
The canonical SMILES for (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone is CCCCCc1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1.
What is the InChIKey of (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone?
The InChIKey is LKIGZWGFIUJBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O/c1-3-4-5-6-19-7-9-20(10-8-19)23(29)27-15-13-24(14-16-27)21-11-12-22(25)28(21)18-17-26(24)2/h7-12H,3-6,13-18H2,1-2H3.
What are the key properties of (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone?
(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone has a molecular weight of 413.99 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone is sourced from PubChem (CID 59054029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).