N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide

C31H31N5O6S — CID 46369903

IUPACN-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCC(=O)N2CCN(c3ccccc3)CC2)OCO4)cc1
InChIInChI=1S/C31H31N5O6S/c1-40-23-9-7-21(8-10-23)32-28(37)19-43-31-33-25-18-27-26(41-20-42-27)17-24(25)30(39)36(31)12-11-29(38)35-15-13-34(14-16-35)22-5-3-2-4-6-22/h2-10,17-18H,11-16,19-20H2,1H3,(H,32,37)
InChIKeyFUHOFQBRHHWDER-UHFFFAOYSA-N
MW601.69 g/mol
LogP3.60
Rot. Bonds9

About N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide

N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide (PubChem CID 46369903) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
PubChem CID46369903
Molecular FormulaC31H31N5O6S
Molecular Weight601.69 g/mol
Exact Mass601.20
IUPAC NameN-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCC(=O)N2CCN(c3ccccc3)CC2)OCO4)cc1
InChIInChI=1S/C31H31N5O6S/c1-40-23-9-7-21(8-10-23)32-28(37)19-43-31-33-25-18-27-26(41-20-42-27)17-24(25)30(39)36(31)12-11-29(38)35-15-13-34(14-16-35)22-5-3-2-4-6-22/h2-10,17-18H,11-16,19-20H2,1H3,(H,32,37)
InChIKeyFUHOFQBRHHWDER-UHFFFAOYSA-N
XLogP3.60
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.69
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide with MolForge

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Related Compounds

6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 15993039
N-(4-methoxyphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 3239130
N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 46370153
N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide
CID 4569711
(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 92907209
N-(4-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3374072
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8674846
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370057
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370027
N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 4170829
N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575529
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-phenacylsulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 46369873

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide (CID 46369903) is N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCC(=O)N2CCN(c3ccccc3)CC2)OCO4)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The InChIKey is FUHOFQBRHHWDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-40-23-9-7-21(8-10-23)32-28(37)19-43-31-33-25-18-27-26(41-20-42-27)17-24(25)30(39)36(31)12-11-29(38)35-15-13-34(14-16-35)22-5-3-2-4-6-22/h2-10,17-18H,11-16,19-20H2,1H3,(H,32,37).
What are the key properties of N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide has a molecular weight of 601.69 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 46369903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).