methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate

C31H36N2O2 — CID 73241961

IUPACmethyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate
SMILESCOC(=O)c1cccc(C2(C)CC3CN(Cc4ccccc4)C(c4ccccc4)CN3CC2C)c1
InChIInChI=1S/C31H36N2O2/c1-23-19-32-22-29(25-13-8-5-9-14-25)33(20-24-11-6-4-7-12-24)21-28(32)18-31(23,2)27-16-10-15-26(17-27)30(34)35-3/h4-17,23,28-29H,18-22H2,1-3H3
InChIKeyWAWBXLWGGYKPAP-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.70
Rot. Bonds5

About methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate

methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate (PubChem CID 73241961) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate
PubChem CID73241961
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Namemethyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate
SMILESCOC(=O)c1cccc(C2(C)CC3CN(Cc4ccccc4)C(c4ccccc4)CN3CC2C)c1
InChIInChI=1S/C31H36N2O2/c1-23-19-32-22-29(25-13-8-5-9-14-25)33(20-24-11-6-4-7-12-24)21-28(32)18-31(23,2)27-16-10-15-26(17-27)30(34)35-3/h4-17,23,28-29H,18-22H2,1-3H3
InChIKeyWAWBXLWGGYKPAP-UHFFFAOYSA-N
XLogP5.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide
CID 158700012
3-[(8R)-8-(3-hydroxyphenyl)-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]propanoic acid
CID 70316229
methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
CID 22645405
2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730457
methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 70794409
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491
3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid;tert-butyl (2S)-2-benzyl-3-[(3R,4R)-4-(3-carbamoylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate;methyl 3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 157491228
methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
CID 56906374
methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
CID 66598906
methyl 3-[(2,5-dimethylmorpholin-4-yl)methyl]benzoate
CID 134007278
3-(2,3-dimethyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl)phenol
CID 68878981

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate?
The IUPAC name of methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate (CID 73241961) is methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate.
What is the SMILES notation for methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate?
The canonical SMILES for methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate is COC(=O)c1cccc(C2(C)CC3CN(Cc4ccccc4)C(c4ccccc4)CN3CC2C)c1.
What is the InChIKey of methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate?
The InChIKey is WAWBXLWGGYKPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-23-19-32-22-29(25-13-8-5-9-14-25)33(20-24-11-6-4-7-12-24)21-28(32)18-31(23,2)27-16-10-15-26(17-27)30(34)35-3/h4-17,23,28-29H,18-22H2,1-3H3.
What are the key properties of methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate?
methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate has a molecular weight of 468.64 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate is sourced from PubChem (CID 73241961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).