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

C25H33ClN2O3 — CID 143169452

IUPAC(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCCOc1ccc([C@H]2CCCC3CN(c4ccc(Cl)c(OC)c4)CCN32)cc1OC
InChIInChI=1S/C25H33ClN2O3/c1-4-14-31-23-11-8-18(15-25(23)30-3)22-7-5-6-20-17-27(12-13-28(20)22)19-9-10-21(26)24(16-19)29-2/h8-11,15-16,20,22H,4-7,12-14,17H2,1-3H3/t20?,22-/m1/s1
InChIKeyXVYQQFGFMQOQIV-LWMIZPGFSA-N
MW445.00 g/mol
LogP5.56
Rot. Bonds7

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

(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 143169452) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID143169452
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCCOc1ccc([C@H]2CCCC3CN(c4ccc(Cl)c(OC)c4)CCN32)cc1OC
InChIInChI=1S/C25H33ClN2O3/c1-4-14-31-23-11-8-18(15-25(23)30-3)22-7-5-6-20-17-27(12-13-28(20)22)19-9-10-21(26)24(16-19)29-2/h8-11,15-16,20,22H,4-7,12-14,17H2,1-3H3/t20?,22-/m1/s1
InChIKeyXVYQQFGFMQOQIV-LWMIZPGFSA-N
XLogP5.56
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-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-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 143169452) is (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-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-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CCCOc1ccc([C@H]2CCCC3CN(c4ccc(Cl)c(OC)c4)CCN32)cc1OC.
What is the InChIKey of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is XVYQQFGFMQOQIV-LWMIZPGFSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-4-14-31-23-11-8-18(15-25(23)30-3)22-7-5-6-20-17-27(12-13-28(20)22)19-9-10-21(26)24(16-19)29-2/h8-11,15-16,20,22H,4-7,12-14,17H2,1-3H3/t20?,22-/m1/s1.
What are the key properties of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 445.00 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-methoxy-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 143169452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).