7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one

C17H19N5O2 — CID 178083175

IUPAC7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one
SMILESNc1cccc2c1C(=O)N([C@H]1CCCN(c3ncccn3)C1)C2O
InChIInChI=1S/C17H19N5O2/c18-13-6-1-5-12-14(13)16(24)22(15(12)23)11-4-2-9-21(10-11)17-19-7-3-8-20-17/h1,3,5-8,11,15,23H,2,4,9-10,18H2/t11-,15?/m0/s1
InChIKeyOECNKCPMJKVVID-VPHXOMNUSA-N
MW325.37 g/mol
LogP1.17
Rot. Bonds2

About 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one

7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 178083175) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one
PubChem CID178083175
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one
SMILESNc1cccc2c1C(=O)N([C@H]1CCCN(c3ncccn3)C1)C2O
InChIInChI=1S/C17H19N5O2/c18-13-6-1-5-12-14(13)16(24)22(15(12)23)11-4-2-9-21(10-11)17-19-7-3-8-20-17/h1,3,5-8,11,15,23H,2,4,9-10,18H2/t11-,15?/m0/s1
InChIKeyOECNKCPMJKVVID-VPHXOMNUSA-N
XLogP1.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(3R)-1-pyridin-2-ylpiperidin-3-yl]isoindole-1,3-dione
CID 178083138
4-(aminomethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-2-one
CID 168658935
3-(2-aminophenyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 125118161
3-(2-aminophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 120612580
5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidine-3-sulfonyl chloride
CID 168710977
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
2-amino-2-cyclopropyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide
CID 60866816
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
(2R)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119857933
2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]pyrimidine
CID 110254065

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one (CID 178083175) is 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one is Nc1cccc2c1C(=O)N([C@H]1CCCN(c3ncccn3)C1)C2O.
What is the InChIKey of 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one?
The InChIKey is OECNKCPMJKVVID-VPHXOMNUSA-N. The full InChI is InChI=1S/C17H19N5O2/c18-13-6-1-5-12-14(13)16(24)22(15(12)23)11-4-2-9-21(10-11)17-19-7-3-8-20-17/h1,3,5-8,11,15,23H,2,4,9-10,18H2/t11-,15?/m0/s1.
What are the key properties of 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one?
7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 325.37 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-hydroxy-2-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 178083175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).