1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone

C17H14N2O2 — CID 62230536

IUPAC1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(C#CCO)c1)N1Cc2ccccc2C1
InChIInChI=1S/C17H14N2O2/c20-7-3-4-13-8-16(10-18-9-13)17(21)19-11-14-5-1-2-6-15(14)12-19/h1-2,5-6,8-10,20H,7,11-12H2
InChIKeyPSQNBKLDFUXDJT-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.58
Rot. Bonds1

About 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone

1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone (PubChem CID 62230536) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
PubChem CID62230536
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(C#CCO)c1)N1Cc2ccccc2C1
InChIInChI=1S/C17H14N2O2/c20-7-3-4-13-8-16(10-18-9-13)17(21)19-11-14-5-1-2-6-15(14)12-19/h1-2,5-6,8-10,20H,7,11-12H2
InChIKeyPSQNBKLDFUXDJT-UHFFFAOYSA-N
XLogP1.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

(4-hydroxy-4-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 81108090
4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891749
(5-bromo-3-pyridinyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 62229980
[4-(1-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 106837183
1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62230372
[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63615088
3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226477
(5-hydroxy-3-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63861055
N-cyclopropyl-5-(3-hydroxyprop-1-ynyl)-N-methylpyridine-3-carboxamide
CID 54974844
[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106837192
N-(2-amino-2-oxoethyl)-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 54975137
5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylpyridine-3-carboxamide
CID 107589630

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone (CID 62230536) is 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone is O=C(c1cncc(C#CCO)c1)N1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone?
The InChIKey is PSQNBKLDFUXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-7-3-4-13-8-16(10-18-9-13)17(21)19-11-14-5-1-2-6-15(14)12-19/h1-2,5-6,8-10,20H,7,11-12H2.
What are the key properties of 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone?
1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone has a molecular weight of 278.31 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone is sourced from PubChem (CID 62230536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).