N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide

C22H23N3O4 — CID 135417675

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
SMILESCCCCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H23N3O4/c1-2-3-8-21(26)25(12-15-9-10-18-19(11-15)29-14-28-18)13-20-23-17-7-5-4-6-16(17)22(27)24-20/h4-7,9-11H,2-3,8,12-14H2,1H3,(H,23,24,27)
InChIKeyXXZCSFACWHPURM-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.37
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide (PubChem CID 135417675) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
PubChem CID135417675
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
SMILESCCCCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H23N3O4/c1-2-3-8-21(26)25(12-15-9-10-18-19(11-15)29-14-28-18)13-20-23-17-7-5-4-6-16(17)22(27)24-20/h4-7,9-11H,2-3,8,12-14H2,1H3,(H,23,24,27)
InChIKeyXXZCSFACWHPURM-UHFFFAOYSA-N
XLogP3.37
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide 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 N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide (CID 135417675) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide is CCCCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide?
The InChIKey is XXZCSFACWHPURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-3-8-21(26)25(12-15-9-10-18-19(11-15)29-14-28-18)13-20-23-17-7-5-4-6-16(17)22(27)24-20/h4-7,9-11H,2-3,8,12-14H2,1H3,(H,23,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide has a molecular weight of 393.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide is sourced from PubChem (CID 135417675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).