(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol

C22H27ClN2O3 — CID 58727359

IUPAC(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol
SMILESCOc1cccc([C@H]2CC(O)CC3CN(c4ccc(Cl)c(OC)c4)CCN32)c1
InChIInChI=1S/C22H27ClN2O3/c1-27-19-5-3-4-15(10-19)21-13-18(26)11-17-14-24(8-9-25(17)21)16-6-7-20(23)22(12-16)28-2/h3-7,10,12,17-18,21,26H,8-9,11,13-14H2,1-2H3/t17?,18?,21-/m1/s1
InChIKeyAYOISXJQBLDADR-WIXQSORDSA-N
MW402.92 g/mol
LogP3.74
Rot. Bonds4

About (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol

(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol (PubChem CID 58727359) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol.

Molecular Properties

Compound Name(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol
PubChem CID58727359
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol
SMILESCOc1cccc([C@H]2CC(O)CC3CN(c4ccc(Cl)c(OC)c4)CCN32)c1
InChIInChI=1S/C22H27ClN2O3/c1-27-19-5-3-4-15(10-19)21-13-18(26)11-17-14-24(8-9-25(17)21)16-6-7-20(23)22(12-16)28-2/h3-7,10,12,17-18,21,26H,8-9,11,13-14H2,1-2H3/t17?,18?,21-/m1/s1
InChIKeyAYOISXJQBLDADR-WIXQSORDSA-N
XLogP3.74
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol with MolForge

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Related Compounds

(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3,4-dimethoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one
CID 23395632
(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one
CID 58727369
(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 143169452
(6R)-2-(4-chloro-3-methoxyphenyl)-6-(2,3-dimethyl-4-propan-2-yloxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 143169321
(6R,9aS)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 71178538
(6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 58727377
2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 10294673
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
(3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol
CID 58589082
(2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine
CID 143061845
(3R,5S)-1-ethylsulfonyl-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481403
(6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 143169531

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol?
The IUPAC name of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol (CID 58727359) is (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol.
What is the SMILES notation for (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol?
The canonical SMILES for (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol is COc1cccc([C@H]2CC(O)CC3CN(c4ccc(Cl)c(OC)c4)CCN32)c1.
What is the InChIKey of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol?
The InChIKey is AYOISXJQBLDADR-WIXQSORDSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-27-19-5-3-4-15(10-19)21-13-18(26)11-17-14-24(8-9-25(17)21)16-6-7-20(23)22(12-16)28-2/h3-7,10,12,17-18,21,26H,8-9,11,13-14H2,1-2H3/t17?,18?,21-/m1/s1.
What are the key properties of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol?
(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol has a molecular weight of 402.92 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-ol is sourced from PubChem (CID 58727359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).