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-(cyclopropylamino)propan-2-ol

C29H40ClN3O3 — CID 143169575

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-(cyclopropylamino)propan-2-ol
SMILESCOc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCC(O)CNC4CC4)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C29H40ClN3O3/c1-19-20(2)28(36-18-24(34)16-31-21-7-8-21)12-10-25(19)27-6-4-5-23-17-32(13-14-33(23)27)22-9-11-26(30)29(15-22)35-3/h9-12,15,21,23-24,27,31,34H,4-8,13-14,16-18H2,1-3H3/t23?,24?,27-/m1/s1
InChIKeyYJFJTATZFUMRAQ-PUUKEUDRSA-N
MW514.11 g/mol
LogP4.87
Rot. Bonds9

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-(cyclopropylamino)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-(cyclopropylamino)propan-2-ol (PubChem CID 143169575) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 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-(cyclopropylamino)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-(cyclopropylamino)propan-2-ol
PubChem CID143169575
Molecular FormulaC29H40ClN3O3
Molecular Weight514.11 g/mol
Exact Mass513.28
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-(cyclopropylamino)propan-2-ol
SMILESCOc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCC(O)CNC4CC4)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C29H40ClN3O3/c1-19-20(2)28(36-18-24(34)16-31-21-7-8-21)12-10-25(19)27-6-4-5-23-17-32(13-14-33(23)27)22-9-11-26(30)29(15-22)35-3/h9-12,15,21,23-24,27,31,34H,4-8,13-14,16-18H2,1-3H3/t23?,24?,27-/m1/s1
InChIKeyYJFJTATZFUMRAQ-PUUKEUDRSA-N
XLogP4.87
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.11
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyclopropylamino)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-(cyclopropylamino)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-(cyclopropylamino)propan-2-ol (CID 143169575) 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-(cyclopropylamino)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-(cyclopropylamino)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-(cyclopropylamino)propan-2-ol is COc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCC(O)CNC4CC4)c(C)c3C)C2)ccc1Cl.
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-(cyclopropylamino)propan-2-ol?
The InChIKey is YJFJTATZFUMRAQ-PUUKEUDRSA-N. The full InChI is InChI=1S/C29H40ClN3O3/c1-19-20(2)28(36-18-24(34)16-31-21-7-8-21)12-10-25(19)27-6-4-5-23-17-32(13-14-33(23)27)22-9-11-26(30)29(15-22)35-3/h9-12,15,21,23-24,27,31,34H,4-8,13-14,16-18H2,1-3H3/t23?,24?,27-/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-(cyclopropylamino)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-(cyclopropylamino)propan-2-ol has a molecular weight of 514.11 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(cyclopropylamino)propan-2-ol is sourced from PubChem (CID 143169575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).