(3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H17N3O3 — CID 98322562

IUPAC(3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccn2c(=O)cc(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)nc2c1
InChIInChI=1S/C18H17N3O3/c1-11-6-7-20-15(8-11)19-12(9-16(20)22)10-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-3,6-9,13-14H,4-5,10H2,1H3/t13-,14+
InChIKeyWMEDLPKGSOOVGU-OKILXGFUSA-N
MW323.35 g/mol
LogP1.45
Rot. Bonds2

About (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98322562) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98322562
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccn2c(=O)cc(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)nc2c1
InChIInChI=1S/C18H17N3O3/c1-11-6-7-20-15(8-11)19-12(9-16(20)22)10-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-3,6-9,13-14H,4-5,10H2,1H3/t13-,14+
InChIKeyWMEDLPKGSOOVGU-OKILXGFUSA-N
XLogP1.45
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4-dione
CID 47004334
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 60917102
8-methyl-2-[[(3R)-3-methylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 104975286
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 107226148
2-[(2,5-dimethylpiperazin-1-yl)methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 64980823
8-methyl-2-(pyrrolidin-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054694
8-methyl-2-[(4-piperidin-4-ylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 154920478
2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 103729356
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16765003
2-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 97199455
8-methyl-2-[[methyl(piperidin-3-yl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 63643365

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98322562) is (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccn2c(=O)cc(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)nc2c1.
What is the InChIKey of (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WMEDLPKGSOOVGU-OKILXGFUSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-6-7-20-15(8-11)19-12(9-16(20)22)10-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-3,6-9,13-14H,4-5,10H2,1H3/t13-,14+.
What are the key properties of (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 323.35 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98322562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).