N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide

C26H22ClN3O5 — CID 15989331

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESO=C(CCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H22ClN3O5/c27-19-8-5-17(6-9-19)15-30-21-4-2-1-3-20(21)25(32)29(26(30)33)12-11-24(31)28-14-18-7-10-22-23(13-18)35-16-34-22/h1-10,13H,11-12,14-16H2,(H,28,31)
InChIKeyPLVZQWQAOPEJRC-UHFFFAOYSA-N
MW491.93 g/mol
LogP3.30
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide (PubChem CID 15989331) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
PubChem CID15989331
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESO=C(CCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H22ClN3O5/c27-19-8-5-17(6-9-19)15-30-21-4-2-1-3-20(21)25(32)29(26(30)33)12-11-24(31)28-14-18-7-10-22-23(13-18)35-16-34-22/h1-10,13H,11-12,14-16H2,(H,28,31)
InChIKeyPLVZQWQAOPEJRC-UHFFFAOYSA-N
XLogP3.30
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide (CID 15989331) is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide is O=C(CCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The InChIKey is PLVZQWQAOPEJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c27-19-8-5-17(6-9-19)15-30-21-4-2-1-3-20(21)25(32)29(26(30)33)12-11-24(31)28-14-18-7-10-22-23(13-18)35-16-34-22/h1-10,13H,11-12,14-16H2,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide has a molecular weight of 491.93 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide is sourced from PubChem (CID 15989331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).