2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one

C21H27N3O — CID 57172735

IUPAC2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CCC(C)(N)CCc1ccccn1)C2
InChIInChI=1S/C21H27N3O/c1-15-12-17-14-24(20(25)19(17)13-16(15)2)11-9-21(3,22)8-7-18-6-4-5-10-23-18/h4-6,10,12-13H,7-9,11,14,22H2,1-3H3
InChIKeyXMJMAXKUZRRHTO-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.39
Rot. Bonds6

About 2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one

2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one (PubChem CID 57172735) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one
PubChem CID57172735
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CCC(C)(N)CCc1ccccn1)C2
InChIInChI=1S/C21H27N3O/c1-15-12-17-14-24(20(25)19(17)13-16(15)2)11-9-21(3,22)8-7-18-6-4-5-10-23-18/h4-6,10,12-13H,7-9,11,14,22H2,1-3H3
InChIKeyXMJMAXKUZRRHTO-UHFFFAOYSA-N
XLogP3.39
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
CID 56978095
5,6-dimethyl-2-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-3H-isoindol-1-one
CID 19897743
2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 57313390
2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57160410
2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57186592
2-methyl-4-pyridin-2-ylbutan-2-ol
CID 145217393
6,7-dimethyl-1-(2-pyridin-2-ylethyl)indole-2,3-dione
CID 61357076
2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 57230882
4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one
CID 168640496
6-hydroxy-7-methyl-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one
CID 71032349
5-methyl-2-(2-pyridin-2-ylethyl)-4H-pyrazol-3-one
CID 131883873
4,6-dimethyl-1-(2-pyridin-2-ylethyl)indole-2,3-dione
CID 61357169

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one (CID 57172735) is 2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one is Cc1cc2c(cc1C)C(=O)N(CCC(C)(N)CCc1ccccn1)C2.
What is the InChIKey of 2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one?
The InChIKey is XMJMAXKUZRRHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15-12-17-14-24(20(25)19(17)13-16(15)2)11-9-21(3,22)8-7-18-6-4-5-10-23-18/h4-6,10,12-13H,7-9,11,14,22H2,1-3H3.
What are the key properties of 2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one?
2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one has a molecular weight of 337.47 g/mol, XLogP of 3.39, 6 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-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 57172735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).