2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one

C27H26N8O — CID 169212687

IUPAC2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one
SMILESCc1cc(C(C)Nc2ccccc2-c2nn[nH]n2)c2nc(N3Cc4ccccc4C3)n(C)c(=O)c2c1
InChIInChI=1S/C27H26N8O/c1-16-12-21(17(2)28-23-11-7-6-10-20(23)25-30-32-33-31-25)24-22(13-16)26(36)34(3)27(29-24)35-14-18-8-4-5-9-19(18)15-35/h4-13,17,28H,14-15H2,1-3H3,(H,30,31,32,33)
InChIKeyVMPOXRCYXHWAKH-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.12
Rot. Bonds5

About 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one

2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one (PubChem CID 169212687) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one
PubChem CID169212687
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one
SMILESCc1cc(C(C)Nc2ccccc2-c2nn[nH]n2)c2nc(N3Cc4ccccc4C3)n(C)c(=O)c2c1
InChIInChI=1S/C27H26N8O/c1-16-12-21(17(2)28-23-11-7-6-10-20(23)25-30-32-33-31-25)24-22(13-16)26(36)34(3)27(29-24)35-14-18-8-4-5-9-19(18)15-35/h4-13,17,28H,14-15H2,1-3H3,(H,30,31,32,33)
InChIKeyVMPOXRCYXHWAKH-UHFFFAOYSA-N
XLogP4.12
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one (CID 169212687) is 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one is Cc1cc(C(C)Nc2ccccc2-c2nn[nH]n2)c2nc(N3Cc4ccccc4C3)n(C)c(=O)c2c1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one?
The InChIKey is VMPOXRCYXHWAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-16-12-21(17(2)28-23-11-7-6-10-20(23)25-30-32-33-31-25)24-22(13-16)26(36)34(3)27(29-24)35-14-18-8-4-5-9-19(18)15-35/h4-13,17,28H,14-15H2,1-3H3,(H,30,31,32,33).
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one?
2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one has a molecular weight of 478.56 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one is sourced from PubChem (CID 169212687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).