3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one

C15H20N2O — CID 168514747

IUPAC3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one
SMILESCC1(C)Cc2ccc(N3CCCC3)cc2C(=O)N1
InChIInChI=1S/C15H20N2O/c1-15(2)10-11-5-6-12(17-7-3-4-8-17)9-13(11)14(18)16-15/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyPHFVDIKOHXLKJO-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.35
Rot. Bonds1

About 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one

3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one (PubChem CID 168514747) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one
PubChem CID168514747
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one
SMILESCC1(C)Cc2ccc(N3CCCC3)cc2C(=O)N1
InChIInChI=1S/C15H20N2O/c1-15(2)10-11-5-6-12(17-7-3-4-8-17)9-13(11)14(18)16-15/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyPHFVDIKOHXLKJO-UHFFFAOYSA-N
XLogP2.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-pyrrolidin-1-yl-1H-indole-2,3-dione
CID 39871032
5-pyrrolidin-1-yl-1,3-dihydroindol-2-one
CID 23363883
3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydro-1H-quinoxaline
CID 96599386
8-piperazin-1-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 83853292
6-pyrrolidin-1-yl-3,4-dihydro-1H-quinazolin-2-one
CID 168515878
6-piperazin-1-yl-2,3-dihydroisoindol-1-one
CID 130366423
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
5-morpholin-4-yl-1H-indole-2,3-dione
CID 16781550
2-methyl-5-pyrrolidin-1-yl-1,3-dihydroisoindole
CID 168515104
6-(4-tert-butylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione
CID 155365723
6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione
CID 62775009
1-(13-piperidin-1-yl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine
CID 71530997

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one?
The IUPAC name of 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one (CID 168514747) is 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one is CC1(C)Cc2ccc(N3CCCC3)cc2C(=O)N1.
What is the InChIKey of 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one?
The InChIKey is PHFVDIKOHXLKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-15(2)10-11-5-6-12(17-7-3-4-8-17)9-13(11)14(18)16-15/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,18).
What are the key properties of 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one?
3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one has a molecular weight of 244.34 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 168514747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).