2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

C23H26N4O2 — CID 137345651

IUPAC2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CC3CNCC3(CCc3ccccc3)C2)nc2c(O)cccn12
InChIInChI=1S/C23H26N4O2/c28-20-7-4-10-27-21(29)11-19(25-22(20)27)14-26-13-18-12-24-15-23(18,16-26)9-8-17-5-2-1-3-6-17/h1-7,10-11,18,24,28H,8-9,12-16H2
InChIKeyQGHPXSMSGRSTLL-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.05
Rot. Bonds5

About 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 137345651) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
PubChem CID137345651
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CC3CNCC3(CCc3ccccc3)C2)nc2c(O)cccn12
InChIInChI=1S/C23H26N4O2/c28-20-7-4-10-27-21(29)11-19(25-22(20)27)14-26-13-18-12-24-15-23(18,16-26)9-8-17-5-2-1-3-6-17/h1-7,10-11,18,24,28H,8-9,12-16H2
InChIKeyQGHPXSMSGRSTLL-UHFFFAOYSA-N
XLogP2.05
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 137336463
5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 154917539
3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 154917407
2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one
CID 137336697
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045
(3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72858595
9-hydroxy-2-(piperidin-4-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054753
3-[4-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloro-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole;dihydrochloride
CID 154917382
2-(9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)acetic acid
CID 115031785
4-[[6-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]morpholine
CID 137339195
2-ethyl-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 59532553
2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 163308338

Frequently Asked Questions

What is the IUPAC name of 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (CID 137345651) is 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CC3CNCC3(CCc3ccccc3)C2)nc2c(O)cccn12.
What is the InChIKey of 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QGHPXSMSGRSTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-20-7-4-10-27-21(29)11-19(25-22(20)27)14-26-13-18-12-24-15-23(18,16-26)9-8-17-5-2-1-3-6-17/h1-7,10-11,18,24,28H,8-9,12-16H2.
What are the key properties of 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 390.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 137345651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).