1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol

C30H44ClN3O4 — CID 143169353

IUPAC1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol
SMILESCOCCN(C)CC(O)COc1ccc([C@H]2CCCC3CN(c4ccc(Cl)c(OC)c4)CCN32)c(C)c1C
InChIInChI=1S/C30H44ClN3O4/c1-21-22(2)29(38-20-25(35)19-32(3)15-16-36-4)12-10-26(21)28-8-6-7-24-18-33(13-14-34(24)28)23-9-11-27(31)30(17-23)37-5/h9-12,17,24-25,28,35H,6-8,13-16,18-20H2,1-5H3/t24?,25?,28-/m1/s1
InChIKeyOZPMMCINURTXNS-YGBRCLJQSA-N
MW546.15 g/mol
LogP4.70
Rot. Bonds11

About 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol

1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol (PubChem CID 143169353) has the molecular formula C30H44ClN3O4 and a molecular weight of 546.15 g/mol. Its IUPAC name is 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol
PubChem CID143169353
Molecular FormulaC30H44ClN3O4
Molecular Weight546.15 g/mol
Exact Mass545.30
IUPAC Name1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol
SMILESCOCCN(C)CC(O)COc1ccc([C@H]2CCCC3CN(c4ccc(Cl)c(OC)c4)CCN32)c(C)c1C
InChIInChI=1S/C30H44ClN3O4/c1-21-22(2)29(38-20-25(35)19-32(3)15-16-36-4)12-10-26(21)28-8-6-7-24-18-33(13-14-34(24)28)23-9-11-27(31)30(17-23)37-5/h9-12,17,24-25,28,35H,6-8,13-16,18-20H2,1-5H3/t24?,25?,28-/m1/s1
InChIKeyOZPMMCINURTXNS-YGBRCLJQSA-N
XLogP4.70
TPSA57.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.15
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol?
The IUPAC name of 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol (CID 143169353) is 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol.
What is the SMILES notation for 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol?
The canonical SMILES for 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol is COCCN(C)CC(O)COc1ccc([C@H]2CCCC3CN(c4ccc(Cl)c(OC)c4)CCN32)c(C)c1C.
What is the InChIKey of 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol?
The InChIKey is OZPMMCINURTXNS-YGBRCLJQSA-N. The full InChI is InChI=1S/C30H44ClN3O4/c1-21-22(2)29(38-20-25(35)19-32(3)15-16-36-4)12-10-26(21)28-8-6-7-24-18-33(13-14-34(24)28)23-9-11-27(31)30(17-23)37-5/h9-12,17,24-25,28,35H,6-8,13-16,18-20H2,1-5H3/t24?,25?,28-/m1/s1.
What are the key properties of 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol?
1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol has a molecular weight of 546.15 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 143169353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).