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

C18H27ClN2 — CID 79917891

IUPAC2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCc1c(Cl)cccc1N1CC2CCCCN2CC1C(C)C
InChIInChI=1S/C18H27ClN2/c1-13(2)18-12-20-10-5-4-7-15(20)11-21(18)17-9-6-8-16(19)14(17)3/h6,8-9,13,15,18H,4-5,7,10-12H2,1-3H3
InChIKeyDVQMXZHFLHPOHH-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.35
Rot. Bonds2

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

2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 79917891) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID79917891
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCc1c(Cl)cccc1N1CC2CCCCN2CC1C(C)C
InChIInChI=1S/C18H27ClN2/c1-13(2)18-12-20-10-5-4-7-15(20)11-21(18)17-9-6-8-16(19)14(17)3/h6,8-9,13,15,18H,4-5,7,10-12H2,1-3H3
InChIKeyDVQMXZHFLHPOHH-UHFFFAOYSA-N
XLogP4.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 79917891) is 2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Cc1c(Cl)cccc1N1CC2CCCCN2CC1C(C)C.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is DVQMXZHFLHPOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-13(2)18-12-20-10-5-4-7-15(20)11-21(18)17-9-6-8-16(19)14(17)3/h6,8-9,13,15,18H,4-5,7,10-12H2,1-3H3.
What are the key properties of 2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 306.88 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 79917891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).