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

C28H26ClN3O5 — CID 15989206

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26ClN3O5/c29-21-7-5-6-20(14-21)17-32-23-9-2-1-8-22(23)27(34)31(28(32)35)13-4-3-10-26(33)30-16-19-11-12-24-25(15-19)37-18-36-24/h1-2,5-9,11-12,14-15H,3-4,10,13,16-18H2,(H,30,33)
InChIKeyKCUFBLIXMIPOSJ-UHFFFAOYSA-N
MW519.99 g/mol
LogP4.08
Rot. Bonds9

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 15989206) has the molecular formula C28H26ClN3O5 and a molecular weight of 519.99 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
PubChem CID15989206
Molecular FormulaC28H26ClN3O5
Molecular Weight519.99 g/mol
Exact Mass519.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26ClN3O5/c29-21-7-5-6-20(14-21)17-32-23-9-2-1-8-22(23)27(34)31(28(32)35)13-4-3-10-26(33)30-16-19-11-12-24-25(15-19)37-18-36-24/h1-2,5-9,11-12,14-15H,3-4,10,13,16-18H2,(H,30,33)
InChIKeyKCUFBLIXMIPOSJ-UHFFFAOYSA-N
XLogP4.08
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 15989206) is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The InChIKey is KCUFBLIXMIPOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5/c29-21-7-5-6-20(14-21)17-32-23-9-2-1-8-22(23)27(34)31(28(32)35)13-4-3-10-26(33)30-16-19-11-12-24-25(15-19)37-18-36-24/h1-2,5-9,11-12,14-15H,3-4,10,13,16-18H2,(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 519.99 g/mol, XLogP of 4.08, 9 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)-5-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 15989206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).