2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one

C21H27N3O — CID 57104760

IUPAC2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CCC(C)(N)Cc1cccnc1)CC2
InChIInChI=1S/C21H27N3O/c1-15-11-18-6-9-24(20(25)19(18)12-16(15)2)10-7-21(3,22)13-17-5-4-8-23-14-17/h4-5,8,11-12,14H,6-7,9-10,13,22H2,1-3H3
InChIKeyPCBUELQUYMUSPO-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.05
Rot. Bonds5

About 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one

2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one (PubChem CID 57104760) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one
PubChem CID57104760
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CCC(C)(N)Cc1cccnc1)CC2
InChIInChI=1S/C21H27N3O/c1-15-11-18-6-9-24(20(25)19(18)12-16(15)2)10-7-21(3,22)13-17-5-4-8-23-14-17/h4-5,8,11-12,14H,6-7,9-10,13,22H2,1-3H3
InChIKeyPCBUELQUYMUSPO-UHFFFAOYSA-N
XLogP3.05
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one
CID 57172735
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-pyridin-3-ylpentan-3-amine
CID 56999917
2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
CID 57099410
2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 57230882
2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 82130739
4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile
CID 65253226
2-methyl-1-pyridin-3-ylpropan-2-amine;dihydrochloride
CID 131637820
6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
CID 19897675
1-(2-pyridin-3-ylethyl)pyrrolidin-2-one
CID 59074969
6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride
CID 19803879
6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 14306742
6-chloro-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-5-sulfonamide
CID 13473194

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one (CID 57104760) is 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one is Cc1cc2c(cc1C)C(=O)N(CCC(C)(N)Cc1cccnc1)CC2.
What is the InChIKey of 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is PCBUELQUYMUSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15-11-18-6-9-24(20(25)19(18)12-16(15)2)10-7-21(3,22)13-17-5-4-8-23-14-17/h4-5,8,11-12,14H,6-7,9-10,13,22H2,1-3H3.
What are the key properties of 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one?
2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 337.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-methyl-4-pyridin-3-ylbutyl)-6,7-dimethyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 57104760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).