(3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone

C17H21N3O — CID 79179421

IUPAC(3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone
SMILESCNc1nc(C(=O)N2CC(C)C(C)C2)cc2ccccc12
InChIInChI=1S/C17H21N3O/c1-11-9-20(10-12(11)2)17(21)15-8-13-6-4-5-7-14(13)16(18-3)19-15/h4-8,11-12H,9-10H2,1-3H3,(H,18,19)
InChIKeySAIASLPDCHZBTC-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.00
Rot. Bonds2

About (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone

(3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone (PubChem CID 79179421) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone
PubChem CID79179421
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone
SMILESCNc1nc(C(=O)N2CC(C)C(C)C2)cc2ccccc12
InChIInChI=1S/C17H21N3O/c1-11-9-20(10-12(11)2)17(21)15-8-13-6-4-5-7-14(13)16(18-3)19-15/h4-8,11-12H,9-10H2,1-3H3,(H,18,19)
InChIKeySAIASLPDCHZBTC-UHFFFAOYSA-N
XLogP3.00
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone?
The IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone (CID 79179421) is (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone.
What is the SMILES notation for (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone?
The canonical SMILES for (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone is CNc1nc(C(=O)N2CC(C)C(C)C2)cc2ccccc12.
What is the InChIKey of (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone?
The InChIKey is SAIASLPDCHZBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-11-9-20(10-12(11)2)17(21)15-8-13-6-4-5-7-14(13)16(18-3)19-15/h4-8,11-12H,9-10H2,1-3H3,(H,18,19).
What are the key properties of (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone?
(3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone has a molecular weight of 283.38 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylpyrrolidin-1-yl)-[1-(methylamino)isoquinolin-3-yl]methanone is sourced from PubChem (CID 79179421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).