2-[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]-N-[2-(dimethylamino)ethyl]acetamide

C29H41ClN4O3 — CID 143169205

IUPAC2-[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]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCOc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCC(=O)NCCN(C)C)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C29H41ClN4O3/c1-20-21(2)27(37-19-29(35)31-13-14-32(3)4)12-10-24(20)26-8-6-7-23-18-33(15-16-34(23)26)22-9-11-25(30)28(17-22)36-5/h9-12,17,23,26H,6-8,13-16,18-19H2,1-5H3,(H,31,35)/t23?,26-/m1/s1
InChIKeyZXRWKJKUNUXTTJ-ANWICMFUSA-N
MW529.13 g/mol
LogP4.44
Rot. Bonds9

About 2-[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]-N-[2-(dimethylamino)ethyl]acetamide

2-[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]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 143169205) has the molecular formula C29H41ClN4O3 and a molecular weight of 529.13 g/mol. Its IUPAC name is 2-[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]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[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]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID143169205
Molecular FormulaC29H41ClN4O3
Molecular Weight529.13 g/mol
Exact Mass528.29
IUPAC Name2-[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]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCOc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCC(=O)NCCN(C)C)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C29H41ClN4O3/c1-20-21(2)27(37-19-29(35)31-13-14-32(3)4)12-10-24(20)26-8-6-7-23-18-33(15-16-34(23)26)22-9-11-25(30)28(17-22)36-5/h9-12,17,23,26H,6-8,13-16,18-19H2,1-5H3,(H,31,35)/t23?,26-/m1/s1
InChIKeyZXRWKJKUNUXTTJ-ANWICMFUSA-N
XLogP4.44
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.13
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[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]-N-[2-(dimethylamino)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[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]-N-[2-(dimethylamino)ethyl]acetamide (CID 143169205) is 2-[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]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[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]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[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]-N-[2-(dimethylamino)ethyl]acetamide is COc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCC(=O)NCCN(C)C)c(C)c3C)C2)ccc1Cl.
What is the InChIKey of 2-[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]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is ZXRWKJKUNUXTTJ-ANWICMFUSA-N. The full InChI is InChI=1S/C29H41ClN4O3/c1-20-21(2)27(37-19-29(35)31-13-14-32(3)4)12-10-24(20)26-8-6-7-23-18-33(15-16-34(23)26)22-9-11-25(30)28(17-22)36-5/h9-12,17,23,26H,6-8,13-16,18-19H2,1-5H3,(H,31,35)/t23?,26-/m1/s1.
What are the key properties of 2-[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]-N-[2-(dimethylamino)ethyl]acetamide?
2-[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]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 529.13 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 143169205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).