(5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone

C23H29ClN2O3S — CID 143169453

IUPAC(5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone
SMILESCc1c(OCCO)ccc([C@H]2CCCC3CN(C(=O)c4ccc(Cl)s4)CCN32)c1C
InChIInChI=1S/C23H29ClN2O3S/c1-15-16(2)20(29-13-12-27)7-6-18(15)19-5-3-4-17-14-25(10-11-26(17)19)23(28)21-8-9-22(24)30-21/h6-9,17,19,27H,3-5,10-14H2,1-2H3/t17?,19-/m1/s1
InChIKeyXKOWTBFTCWQTIJ-WHCXFUJUSA-N
MW449.02 g/mol
LogP4.44
Rot. Bonds5

About (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone

(5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone (PubChem CID 143169453) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone
PubChem CID143169453
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name(5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone
SMILESCc1c(OCCO)ccc([C@H]2CCCC3CN(C(=O)c4ccc(Cl)s4)CCN32)c1C
InChIInChI=1S/C23H29ClN2O3S/c1-15-16(2)20(29-13-12-27)7-6-18(15)19-5-3-4-17-14-25(10-11-26(17)19)23(28)21-8-9-22(24)30-21/h6-9,17,19,27H,3-5,10-14H2,1-2H3/t17?,19-/m1/s1
InChIKeyXKOWTBFTCWQTIJ-WHCXFUJUSA-N
XLogP4.44
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone
CID 58588692
[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 157358798
[(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone
CID 58589127
(6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 143169335
[(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 143169518
[6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 76824807
[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-methoxy-3-pyridinyl)methanone
CID 58928385
[(9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58588971
[(9aS)-6-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58589124
[(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 90694032
[6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 76824755
1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone
CID 58928398

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone (CID 143169453) is (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone is Cc1c(OCCO)ccc([C@H]2CCCC3CN(C(=O)c4ccc(Cl)s4)CCN32)c1C.
What is the InChIKey of (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone?
The InChIKey is XKOWTBFTCWQTIJ-WHCXFUJUSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-15-16(2)20(29-13-12-27)7-6-18(15)19-5-3-4-17-14-25(10-11-26(17)19)23(28)21-8-9-22(24)30-21/h6-9,17,19,27H,3-5,10-14H2,1-2H3/t17?,19-/m1/s1.
What are the key properties of (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone?
(5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone has a molecular weight of 449.02 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[(6R)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone is sourced from PubChem (CID 143169453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).