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

C25H32N2O3 — CID 70316229

IUPAC3-[(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
SMILESCC1CN2CC(c3ccccc3)N(CCC(=O)O)CC2C[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C25H32N2O3/c1-18-15-27-17-23(19-7-4-3-5-8-19)26(12-11-24(29)30)16-21(27)14-25(18,2)20-9-6-10-22(28)13-20/h3-10,13,18,21,23,28H,11-12,14-17H2,1-2H3,(H,29,30)/t18?,21?,23?,25-/m1/s1
InChIKeyUFCPBRSMWGRTKH-DUYDWSHLSA-N
MW408.54 g/mol
LogP3.89
Rot. Bonds5

About 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

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 (PubChem CID 70316229) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID70316229
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name3-[(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
SMILESCC1CN2CC(c3ccccc3)N(CCC(=O)O)CC2C[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C25H32N2O3/c1-18-15-27-17-23(19-7-4-3-5-8-19)26(12-11-24(29)30)16-21(27)14-25(18,2)20-9-6-10-22(28)13-20/h3-10,13,18,21,23,28H,11-12,14-17H2,1-2H3,(H,29,30)/t18?,21?,23?,25-/m1/s1
InChIKeyUFCPBRSMWGRTKH-DUYDWSHLSA-N
XLogP3.89
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN2CC(c3ccccc3)N(CCC(=O)O)CC2C[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 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?
The InChIKey is UFCPBRSMWGRTKH-DUYDWSHLSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18-15-27-17-23(19-7-4-3-5-8-19)26(12-11-24(29)30)16-21(27)14-25(18,2)20-9-6-10-22(28)13-20/h3-10,13,18,21,23,28H,11-12,14-17H2,1-2H3,(H,29,30)/t18?,21?,23?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70316229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).