(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone

C15H15N3O — CID 66000096

IUPAC(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2Cc3ccc(N)cc3C2)c1
InChIInChI=1S/C15H15N3O/c1-10-4-12(7-17-6-10)15(19)18-8-11-2-3-14(16)5-13(11)9-18/h2-7H,8-9,16H2,1H3
InChIKeyRPHDCGZBRZLUEK-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.13
Rot. Bonds1

About (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone

(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone (PubChem CID 66000096) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone
PubChem CID66000096
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2Cc3ccc(N)cc3C2)c1
InChIInChI=1S/C15H15N3O/c1-10-4-12(7-17-6-10)15(19)18-8-11-2-3-14(16)5-13(11)9-18/h2-7H,8-9,16H2,1H3
InChIKeyRPHDCGZBRZLUEK-UHFFFAOYSA-N
XLogP2.13
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone (CID 66000096) is (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)N2Cc3ccc(N)cc3C2)c1.
What is the InChIKey of (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone?
The InChIKey is RPHDCGZBRZLUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-4-12(7-17-6-10)15(19)18-8-11-2-3-14(16)5-13(11)9-18/h2-7H,8-9,16H2,1H3.
What are the key properties of (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone?
(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone has a molecular weight of 253.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 66000096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).