2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

C18H20ClN3O — CID 118788271

IUPAC2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCC1=CC[C@@H]2CN(Cc3cc(=O)n4cc(Cl)ccc4n3)C[C@@H]2C1
InChIInChI=1S/C18H20ClN3O/c1-12-2-3-13-8-21(9-14(13)6-12)11-16-7-18(23)22-10-15(19)4-5-17(22)20-16/h2,4-5,7,10,13-14H,3,6,8-9,11H2,1H3/t13-,14+/m1/s1
InChIKeyDGKNGCUVFOHFEM-KGLIPLIRSA-N
MW329.83 g/mol
LogP3.14
Rot. Bonds2

About 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 118788271) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID118788271
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCC1=CC[C@@H]2CN(Cc3cc(=O)n4cc(Cl)ccc4n3)C[C@@H]2C1
InChIInChI=1S/C18H20ClN3O/c1-12-2-3-13-8-21(9-14(13)6-12)11-16-7-18(23)22-10-15(19)4-5-17(22)20-16/h2,4-5,7,10,13-14H,3,6,8-9,11H2,1H3/t13-,14+/m1/s1
InChIKeyDGKNGCUVFOHFEM-KGLIPLIRSA-N
XLogP3.14
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106672517
7-chloro-2-[[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55627437
2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 154920609
7-chloro-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672390
2-[(4-aminopiperidin-1-yl)methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119907105
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 62063255
7-chloro-2-[[(6S)-2,2,6-trimethylmorpholin-4-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95586169
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 118766913
7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 146082591
ethyl (3aR,4R,5S,7aR)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154818122

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 118788271) is 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is CC1=CC[C@@H]2CN(Cc3cc(=O)n4cc(Cl)ccc4n3)C[C@@H]2C1.
What is the InChIKey of 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DGKNGCUVFOHFEM-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-12-2-3-13-8-21(9-14(13)6-12)11-16-7-18(23)22-10-15(19)4-5-17(22)20-16/h2,4-5,7,10,13-14H,3,6,8-9,11H2,1H3/t13-,14+/m1/s1.
What are the key properties of 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 329.83 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118788271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).