1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one

C16H20N3O3+ — CID 177238815

IUPAC1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one
SMILESCc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1C[N+](=O)C2
InChIInChI=1S/C16H19N3O3/c1-10-13-9-17(22)8-11(13)7-14(15(10)20)19-6-2-5-18(16(19)21)12-3-4-12/h7,12H,2-6,8-9H2,1H3/p+1
InChIKeyCGJRDDFEJWXDQX-UHFFFAOYSA-O
MW302.35 g/mol
LogP2.29
Rot. Bonds2

About 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one

1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one (PubChem CID 177238815) has the molecular formula C16H20N3O3+ and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one
PubChem CID177238815
Molecular FormulaC16H20N3O3+
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one
SMILESCc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1C[N+](=O)C2
InChIInChI=1S/C16H19N3O3/c1-10-13-9-17(22)8-11(13)7-14(15(10)20)19-6-2-5-18(16(19)21)12-3-4-12/h7,12H,2-6,8-9H2,1H3/p+1
InChIKeyCGJRDDFEJWXDQX-UHFFFAOYSA-O
XLogP2.29
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-1,3-diazinan-2-one
CID 177239260
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
CID 177239347
2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
CID 177239404
2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile
CID 177239632
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
CID 177238426
1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one
CID 122489036
2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile
CID 177238397
1-cyclopropyl-3-[2-(methylamino)ethyl]-1,3-diazinan-2-one
CID 84774559
1-cyclohexyl-3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,3-diazinan-2-one
CID 118415390
7-(2,3-dimethylphenyl)-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-6-one
CID 117002110
1-cyclopropyl-6-fluoro-5-methyl-7-(2-methylpyrrolidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 23364543
(3R)-1-cyclopropyl-2-oxopiperidine-3-carboxylic acid
CID 129371536

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one?
The IUPAC name of 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one (CID 177238815) is 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one?
The canonical SMILES for 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one is Cc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1C[N+](=O)C2.
What is the InChIKey of 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one?
The InChIKey is CGJRDDFEJWXDQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O3/c1-10-13-9-17(22)8-11(13)7-14(15(10)20)19-6-2-5-18(16(19)21)12-3-4-12/h7,12H,2-6,8-9H2,1H3/p+1.
What are the key properties of 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one?
1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one has a molecular weight of 302.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one is sourced from PubChem (CID 177238815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).