(6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C28H39ClN2O2 — CID 143169531

IUPAC(6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCCC(C)C)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C28H39ClN2O2/c1-19(2)13-16-33-27-12-10-24(20(3)21(27)4)26-8-6-7-23-18-30(14-15-31(23)26)22-9-11-25(29)28(17-22)32-5/h9-12,17,19,23,26H,6-8,13-16,18H2,1-5H3/t23?,26-/m1/s1
InChIKeyVLUKIEUGRIDKPC-ANWICMFUSA-N
MW471.09 g/mol
LogP6.81
Rot. Bonds7

About (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 143169531) has the molecular formula C28H39ClN2O2 and a molecular weight of 471.09 g/mol. Its IUPAC name is (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID143169531
Molecular FormulaC28H39ClN2O2
Molecular Weight471.09 g/mol
Exact Mass470.27
IUPAC Name(6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCCC(C)C)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C28H39ClN2O2/c1-19(2)13-16-33-27-12-10-24(20(3)21(27)4)26-8-6-7-23-18-30(14-15-31(23)26)22-9-11-25(29)28(17-22)32-5/h9-12,17,19,23,26H,6-8,13-16,18H2,1-5H3/t23?,26-/m1/s1
InChIKeyVLUKIEUGRIDKPC-ANWICMFUSA-N
XLogP6.81
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.09
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 143169531) is (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is COc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCCC(C)C)c(C)c3C)C2)ccc1Cl.
What is the InChIKey of (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is VLUKIEUGRIDKPC-ANWICMFUSA-N. The full InChI is InChI=1S/C28H39ClN2O2/c1-19(2)13-16-33-27-12-10-24(20(3)21(27)4)26-8-6-7-23-18-30(14-15-31(23)26)22-9-11-25(29)28(17-22)32-5/h9-12,17,19,23,26H,6-8,13-16,18H2,1-5H3/t23?,26-/m1/s1.
What are the key properties of (6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(6R)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 471.09 g/mol, XLogP of 6.81, 7 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-methoxyphenyl)-6-[2,3-dimethyl-4-(3-methylbutoxy)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 143169531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).