3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione

C27H31N4O5+ — CID 4124498

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione
SMILESO=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)[nH]c2c1)N1CC[NH+](C2CCCCC2)CC1
InChIInChI=1S/C27H30N4O5/c32-25(30-12-10-29(11-13-30)20-4-2-1-3-5-20)19-7-8-21-22(15-19)28-27(34)31(26(21)33)16-18-6-9-23-24(14-18)36-17-35-23/h6-9,14-15,20H,1-5,10-13,16-17H2,(H,28,34)/p+1
InChIKeyJHDPHSIGSXFEPH-UHFFFAOYSA-O
MW491.57 g/mol
LogP1.14
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione

3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione (PubChem CID 4124498) has the molecular formula C27H31N4O5+ and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione
PubChem CID4124498
Molecular FormulaC27H31N4O5+
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione
SMILESO=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)[nH]c2c1)N1CC[NH+](C2CCCCC2)CC1
InChIInChI=1S/C27H30N4O5/c32-25(30-12-10-29(11-13-30)20-4-2-1-3-5-20)19-7-8-21-22(15-19)28-27(34)31(26(21)33)16-18-6-9-23-24(14-18)36-17-35-23/h6-9,14-15,20H,1-5,10-13,16-17H2,(H,28,34)/p+1
InChIKeyJHDPHSIGSXFEPH-UHFFFAOYSA-O
XLogP1.14
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 3250944
7-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 55813211
3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1H-quinazoline-2,4-dione
CID 167990896
3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 121027363
3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032858
3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3596499
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 3241880
1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-4-carboxylic acid
CID 119166689
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-1H-quinazoline-7-carboxamide
CID 4164766
N-cyclohexyl-3-[(4-ethoxy-3-methylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 130460812
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide
CID 20857241

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione (CID 4124498) is 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione is O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)[nH]c2c1)N1CC[NH+](C2CCCCC2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione?
The InChIKey is JHDPHSIGSXFEPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N4O5/c32-25(30-12-10-29(11-13-30)20-4-2-1-3-5-20)19-7-8-21-22(15-19)28-27(34)31(26(21)33)16-18-6-9-23-24(14-18)36-17-35-23/h6-9,14-15,20H,1-5,10-13,16-17H2,(H,28,34)/p+1.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione?
3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione has a molecular weight of 491.57 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4124498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).