1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone

C27H38ClN3O3S — CID 11540894

IUPAC1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone
SMILESO=C(CC1(C2CCCC(C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN2CCCCC2C1
InChIInChI=1S/C27H38ClN3O3S/c28-21-9-11-23(12-10-21)35(33,34)31-24(20-7-8-20)5-3-6-25(31)27(13-14-27)18-26(32)30-17-16-29-15-2-1-4-22(29)19-30/h9-12,20,22,24-25H,1-8,13-19H2
InChIKeyJZXUGHRCBRCPON-UHFFFAOYSA-N
MW520.14 g/mol
LogP4.53
Rot. Bonds6

About 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone (PubChem CID 11540894) has the molecular formula C27H38ClN3O3S and a molecular weight of 520.14 g/mol. Its IUPAC name is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone.

Molecular Properties

Compound Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone
PubChem CID11540894
Molecular FormulaC27H38ClN3O3S
Molecular Weight520.14 g/mol
Exact Mass519.23
IUPAC Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone
SMILESO=C(CC1(C2CCCC(C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN2CCCCC2C1
InChIInChI=1S/C27H38ClN3O3S/c28-21-9-11-23(12-10-21)35(33,34)31-24(20-7-8-20)5-3-6-25(31)27(13-14-27)18-26(32)30-17-16-29-15-2-1-4-22(29)19-30/h9-12,20,22,24-25H,1-8,13-19H2
InChIKeyJZXUGHRCBRCPON-UHFFFAOYSA-N
XLogP4.53
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.14
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone with MolForge

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Related Compounds

2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 11663646
2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropyl-4-methylpiperidin-2-yl]cyclopropyl]-1-morpholin-4-ylethanone
CID 70331736
2-[1-[(4S,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropyl-4-hydroxypiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
CID 58584490
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone
CID 11649179
[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 58850291
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonothioyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
CID 70331533
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850118
2-(1-aminocyclobutyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 79854172
2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 99928537
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetaldehyde
CID 58584523

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone?
The IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone (CID 11540894) is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone.
What is the SMILES notation for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone?
The canonical SMILES for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone is O=C(CC1(C2CCCC(C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN2CCCCC2C1.
What is the InChIKey of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone?
The InChIKey is JZXUGHRCBRCPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O3S/c28-21-9-11-23(12-10-21)35(33,34)31-24(20-7-8-20)5-3-6-25(31)27(13-14-27)18-26(32)30-17-16-29-15-2-1-4-22(29)19-30/h9-12,20,22,24-25H,1-8,13-19H2.
What are the key properties of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone?
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone has a molecular weight of 520.14 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone is sourced from PubChem (CID 11540894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).