3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C21H23N5O3 — CID 172663515

IUPAC3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2ncc(C(=O)N3C[C@H]4C[C@@H](n5cccn5)[C@H](O)C[C@H]4C3)c(=O)n12
InChIInChI=1S/C21H23N5O3/c1-13-4-2-5-19-22-10-16(21(29)26(13)19)20(28)24-11-14-8-17(25-7-3-6-23-25)18(27)9-15(14)12-24/h2-7,10,14-15,17-18,27H,8-9,11-12H2,1H3/t14-,15+,17-,18-/m1/s1
InChIKeyXLSJWZWPPNQAOT-CYGHRXIMSA-N
MW393.45 g/mol
LogP1.28
Rot. Bonds2

About 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 172663515) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID172663515
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2ncc(C(=O)N3C[C@H]4C[C@@H](n5cccn5)[C@H](O)C[C@H]4C3)c(=O)n12
InChIInChI=1S/C21H23N5O3/c1-13-4-2-5-19-22-10-16(21(29)26(13)19)20(28)24-11-14-8-17(25-7-3-6-23-25)18(27)9-15(14)12-24/h2-7,10,14-15,17-18,27H,8-9,11-12H2,1H3/t14-,15+,17-,18-/m1/s1
InChIKeyXLSJWZWPPNQAOT-CYGHRXIMSA-N
XLogP1.28
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 172664673
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone
CID 172656309
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
CID 172662199
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 172657606
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 172665753
(3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 154813054
6-methyl-3-(2-oxa-9-azaspiro[4.5]decane-9-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 72863190
3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one
CID 175643050
3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 120660168
N-(4-cyclohexylphenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 126668398
(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 135144580
3-(3-methylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119580673

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 172663515) is 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2ncc(C(=O)N3C[C@H]4C[C@@H](n5cccn5)[C@H](O)C[C@H]4C3)c(=O)n12.
What is the InChIKey of 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XLSJWZWPPNQAOT-CYGHRXIMSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-4-2-5-19-22-10-16(21(29)26(13)19)20(28)24-11-14-8-17(25-7-3-6-23-25)18(27)9-15(14)12-24/h2-7,10,14-15,17-18,27H,8-9,11-12H2,1H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 393.45 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 172663515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).