1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone

C13H16ClN3O — CID 71861402

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone
SMILESO=C(c1ncncc1Cl)N1CC2CCCCC2C1
InChIInChI=1S/C13H16ClN3O/c14-11-5-15-8-16-12(11)13(18)17-6-9-3-1-2-4-10(9)7-17/h5,8-10H,1-4,6-7H2
InChIKeyCMKWXHLWNCZXDQ-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.39
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone (PubChem CID 71861402) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone
PubChem CID71861402
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone
SMILESO=C(c1ncncc1Cl)N1CC2CCCCC2C1
InChIInChI=1S/C13H16ClN3O/c14-11-5-15-8-16-12(11)13(18)17-6-9-3-1-2-4-10(9)7-17/h5,8-10H,1-4,6-7H2
InChIKeyCMKWXHLWNCZXDQ-UHFFFAOYSA-N
XLogP2.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone (CID 71861402) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone is O=C(c1ncncc1Cl)N1CC2CCCCC2C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone?
The InChIKey is CMKWXHLWNCZXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c14-11-5-15-8-16-12(11)13(18)17-6-9-3-1-2-4-10(9)7-17/h5,8-10H,1-4,6-7H2.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone has a molecular weight of 265.74 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(5-chloropyrimidin-4-yl)methanone is sourced from PubChem (CID 71861402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).