3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one

C32H29N3O7S — CID 4080739

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C32H29N3O7S/c36-26(22-4-2-1-3-5-22)19-43-31-33-25-17-23(29(37)34-12-10-32(11-13-34)41-14-15-42-32)7-8-24(25)30(38)35(31)18-21-6-9-27-28(16-21)40-20-39-27/h1-9,16-17H,10-15,18-20H2
InChIKeyQZGACKWOVMYLKZ-UHFFFAOYSA-N
MW599.67 g/mol
LogP4.13
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one (PubChem CID 4080739) has the molecular formula C32H29N3O7S and a molecular weight of 599.67 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one
PubChem CID4080739
Molecular FormulaC32H29N3O7S
Molecular Weight599.67 g/mol
Exact Mass599.17
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C32H29N3O7S/c36-26(22-4-2-1-3-5-22)19-43-31-33-25-17-23(29(37)34-12-10-32(11-13-34)41-14-15-42-32)7-8-24(25)30(38)35(31)18-21-6-9-27-28(16-21)40-20-39-27/h1-9,16-17H,10-15,18-20H2
InChIKeyQZGACKWOVMYLKZ-UHFFFAOYSA-N
XLogP4.13
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4194908
3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 5095802
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4559423
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate
CID 4194905
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2680813
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51366847
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 3244143
6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370129
methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8869061

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one (CID 4080739) is 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one is O=C(CSc1nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one?
The InChIKey is QZGACKWOVMYLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O7S/c36-26(22-4-2-1-3-5-22)19-43-31-33-25-17-23(29(37)34-12-10-32(11-13-34)41-14-15-42-32)7-8-24(25)30(38)35(31)18-21-6-9-27-28(16-21)40-20-39-27/h1-9,16-17H,10-15,18-20H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one has a molecular weight of 599.67 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one is sourced from PubChem (CID 4080739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).