2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile

C25H22N4O3 — CID 171902896

IUPAC2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1
InChIInChI=1S/C25H22N4O3/c1-32-18-8-6-16(12-26)21(11-18)15-7-9-20-22(10-15)28-25(31)29(24(20)30)23-14-27-13-17-4-2-3-5-19(17)23/h2-6,8,11,13-15,20,22H,7,9-10H2,1H3,(H,28,31)
InChIKeyPGZIZPDXZUJMCM-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.12
Rot. Bonds3

About 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile

2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile (PubChem CID 171902896) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
PubChem CID171902896
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1
InChIInChI=1S/C25H22N4O3/c1-32-18-8-6-16(12-26)21(11-18)15-7-9-20-22(10-15)28-25(31)29(24(20)30)23-14-27-13-17-4-2-3-5-19(17)23/h2-6,8,11,13-15,20,22H,7,9-10H2,1H3,(H,28,31)
InChIKeyPGZIZPDXZUJMCM-UHFFFAOYSA-N
XLogP4.12
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile with MolForge

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Related Compounds

7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902825
7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902883
7-(6-chloro-2-fluoro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902910
7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902997
7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902998
2-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenoxy]acetamide
CID 171902685
5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide
CID 171902773
7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902782
2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile
CID 171903441
7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione
CID 171902625
7-(2-chloro-6-imidazo[1,2-a]pyridin-6-ylphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902739
2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
CID 171903028

Frequently Asked Questions

What is the IUPAC name of 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile (CID 171902896) is 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile is COc1ccc(C#N)c(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1.
What is the InChIKey of 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
The InChIKey is PGZIZPDXZUJMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-32-18-8-6-16(12-26)21(11-18)15-7-9-20-22(10-15)28-25(31)29(24(20)30)23-14-27-13-17-4-2-3-5-19(17)23/h2-6,8,11,13-15,20,22H,7,9-10H2,1H3,(H,28,31).
What are the key properties of 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile has a molecular weight of 426.48 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 171902896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).