(6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C23H29ClN2O2 — CID 58727377

IUPAC(6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1ccc([C@H]2CCCC3CN(c4ccc(Cl)c(C)c4)CCN32)cc1OC
InChIInChI=1S/C23H29ClN2O2/c1-16-13-18(8-9-20(16)24)25-11-12-26-19(15-25)5-4-6-21(26)17-7-10-22(27-2)23(14-17)28-3/h7-10,13-14,19,21H,4-6,11-12,15H2,1-3H3/t19?,21-/m1/s1
InChIKeyDTANIZQWLMBDOG-VGAJERRHSA-N
MW400.95 g/mol
LogP5.08
Rot. Bonds4

About (6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 58727377) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is (6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID58727377
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name(6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1ccc([C@H]2CCCC3CN(c4ccc(Cl)c(C)c4)CCN32)cc1OC
InChIInChI=1S/C23H29ClN2O2/c1-16-13-18(8-9-20(16)24)25-11-12-26-19(15-25)5-4-6-21(26)17-7-10-22(27-2)23(14-17)28-3/h7-10,13-14,19,21H,4-6,11-12,15H2,1-3H3/t19?,21-/m1/s1
InChIKeyDTANIZQWLMBDOG-VGAJERRHSA-N
XLogP5.08
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (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) is (6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is COc1ccc([C@H]2CCCC3CN(c4ccc(Cl)c(C)c4)CCN32)cc1OC.
What is the InChIKey of (6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is DTANIZQWLMBDOG-VGAJERRHSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-16-13-18(8-9-20(16)24)25-11-12-26-19(15-25)5-4-6-21(26)17-7-10-22(27-2)23(14-17)28-3/h7-10,13-14,19,21H,4-6,11-12,15H2,1-3H3/t19?,21-/m1/s1.
What are the key properties of (6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 400.95 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 58727377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).