[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid

C23H23N3O3 — CID 69365932

IUPAC[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid
SMILESCC(C)Cn1c(N(C)C(=O)O)c(-c2ccccc2)c2cc(CC#N)ccc2c1=O
InChIInChI=1S/C23H23N3O3/c1-15(2)14-26-21(25(3)23(28)29)20(17-7-5-4-6-8-17)19-13-16(11-12-24)9-10-18(19)22(26)27/h4-10,13,15H,11,14H2,1-3H3,(H,28,29)
InChIKeyGIONATYCGDBHQU-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.50
Rot. Bonds5

About [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid

[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid (PubChem CID 69365932) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid
PubChem CID69365932
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid
SMILESCC(C)Cn1c(N(C)C(=O)O)c(-c2ccccc2)c2cc(CC#N)ccc2c1=O
InChIInChI=1S/C23H23N3O3/c1-15(2)14-26-21(25(3)23(28)29)20(17-7-5-4-6-8-17)19-13-16(11-12-24)9-10-18(19)22(26)27/h4-10,13,15H,11,14H2,1-3H3,(H,28,29)
InChIKeyGIONATYCGDBHQU-UHFFFAOYSA-N
XLogP4.50
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 9978999
1-Benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10026200
1-Benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10342371
1-(3,5-Dimethyl-benzyl)-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10456592
1-Methyl-1-phenethyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10071902
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride
CID 22175257
3-[1-Oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
CID 171782154
2-[1-Oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
CID 171782159
4-[1-Oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
CID 171782168
3-(2-Benzyl-1-oxoisoquinolin-6-yl)benzonitrile
CID 171782178
4-(2-Benzyl-1-oxoisoquinolin-6-yl)benzonitrile
CID 171782180
2-(2-Benzyl-1-oxoisoquinolin-6-yl)benzonitrile
CID 171782200

Frequently Asked Questions

What is the IUPAC name of [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid?
The IUPAC name of [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid (CID 69365932) is [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid?
The canonical SMILES for [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid is CC(C)Cn1c(N(C)C(=O)O)c(-c2ccccc2)c2cc(CC#N)ccc2c1=O.
What is the InChIKey of [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid?
The InChIKey is GIONATYCGDBHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15(2)14-26-21(25(3)23(28)29)20(17-7-5-4-6-8-17)19-13-16(11-12-24)9-10-18(19)22(26)27/h4-10,13,15H,11,14H2,1-3H3,(H,28,29).
What are the key properties of [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid?
[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid has a molecular weight of 389.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 69365932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).