1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine

C22H22N4 — CID 158904620

IUPAC1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine
SMILESCC1CC(Cc2nccc3cc(NC4=NCc5cccnc54)ccc23)C1
InChIInChI=1S/C22H22N4/c1-14-9-15(10-14)11-20-19-5-4-18(12-16(19)6-8-23-20)26-22-21-17(13-25-22)3-2-7-24-21/h2-8,12,14-15H,9-11,13H2,1H3,(H,25,26)
InChIKeyYZUSJLUUSRCQET-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.59
Rot. Bonds3

About 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine

1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine (PubChem CID 158904620) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine
PubChem CID158904620
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine
SMILESCC1CC(Cc2nccc3cc(NC4=NCc5cccnc54)ccc23)C1
InChIInChI=1S/C22H22N4/c1-14-9-15(10-14)11-20-19-5-4-18(12-16(19)6-8-23-20)26-22-21-17(13-25-22)3-2-7-24-21/h2-8,12,14-15H,9-11,13H2,1H3,(H,25,26)
InChIKeyYZUSJLUUSRCQET-UHFFFAOYSA-N
XLogP4.59
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-propyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine
CID 158812774
1-N-(cyclopentylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
CID 158219698
1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
CID 158904621
1-(3-methoxyphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine
CID 158812777
1-[(3R)-oxolan-3-yl]oxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine
CID 162030162
1-[4-[6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)naphthalene-1-carbonyl]piperazin-1-yl]ethanone
CID 161424529
3-[(4-methoxypiperidin-1-yl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,2-benzoxazol-6-amine
CID 158510489
1-methyl-3-(pyridin-2-ylmethoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
CID 157220035
1-methyl-3-(3-methylphenyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
CID 161320320
N-(6-methyl-2-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 158159052
N-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 160747905
N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 161126434

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine?
The IUPAC name of 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine (CID 158904620) is 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine?
The canonical SMILES for 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine is CC1CC(Cc2nccc3cc(NC4=NCc5cccnc54)ccc23)C1.
What is the InChIKey of 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine?
The InChIKey is YZUSJLUUSRCQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c1-14-9-15(10-14)11-20-19-5-4-18(12-16(19)6-8-23-20)26-22-21-17(13-25-22)3-2-7-24-21/h2-8,12,14-15H,9-11,13H2,1H3,(H,25,26).
What are the key properties of 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine?
1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine has a molecular weight of 342.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylcyclobutyl)methyl]-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine is sourced from PubChem (CID 158904620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).