(3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one

C28H36N2O4 — CID 123778361

IUPAC(3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one
SMILESCC(C)[C@H]1C(=O)N2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2CN1C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C28H36N2O4/c1-18(2)26-27(34)29-16-19(3)28(4,21-6-5-7-24(32)14-21)15-22(29)17-30(26)25(33)13-10-20-8-11-23(31)12-9-20/h5-9,11-12,14,18-19,22,26,31-32H,10,13,15-17H2,1-4H3/t19-,22+,26-,28+/m0/s1
InChIKeyNTZJVWRLSIBTGF-LFIHRCDGSA-N
MW464.61 g/mol
LogP4.09
Rot. Bonds5

About (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one

(3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one (PubChem CID 123778361) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one
PubChem CID123778361
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one
SMILESCC(C)[C@H]1C(=O)N2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2CN1C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C28H36N2O4/c1-18(2)26-27(34)29-16-19(3)28(4,21-6-5-7-24(32)14-21)15-22(29)17-30(26)25(33)13-10-20-8-11-23(31)12-9-20/h5-9,11-12,14,18-19,22,26,31-32H,10,13,15-17H2,1-4H3/t19-,22+,26-,28+/m0/s1
InChIKeyNTZJVWRLSIBTGF-LFIHRCDGSA-N
XLogP4.09
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide
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3-[(8R)-7,8-dimethyl-3-propan-2-yl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
CID 70790327
1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
CID 10428021
ethane;8-(3-hydroxyphenyl)-7,8-dimethyl-2,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 143450004
(3S,6S,9aR)-3-benzyl-2-[3-(4-hydroxyphenyl)propanoyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione
CID 164590123
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CID 68878981
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
[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] propanoate
CID 174828234
3-(3-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide
CID 10765475
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one
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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one (CID 123778361) is (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one is CC(C)[C@H]1C(=O)N2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2CN1C(=O)CCc1ccc(O)cc1.
What is the InChIKey of (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one?
The InChIKey is NTZJVWRLSIBTGF-LFIHRCDGSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-18(2)26-27(34)29-16-19(3)28(4,21-6-5-7-24(32)14-21)15-22(29)17-30(26)25(33)13-10-20-8-11-23(31)12-9-20/h5-9,11-12,14,18-19,22,26,31-32H,10,13,15-17H2,1-4H3/t19-,22+,26-,28+/m0/s1.
What are the key properties of (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one?
(3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one has a molecular weight of 464.61 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9aR)-8-(3-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl]-7,8-dimethyl-3-propan-2-yl-1,3,6,7,9,9a-hexahydropyrido[1,2-a]pyrazin-4-one is sourced from PubChem (CID 123778361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).