7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one

C26H30N4O5S — CID 73217341

IUPAC7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCOc1cccc(N2CCN(C(=O)CCCCCN3C(=O)C4C=C5OCOC5=CC4=NC3=S)CC2)c1
InChIInChI=1S/C26H30N4O5S/c1-33-19-7-5-6-18(14-19)28-10-12-29(13-11-28)24(31)8-3-2-4-9-30-25(32)20-15-22-23(35-17-34-22)16-21(20)27-26(30)36/h5-7,14-16,20H,2-4,8-13,17H2,1H3
InChIKeyYKRKCQUAJOOFMA-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.87
Rot. Bonds8

About 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 73217341) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID73217341
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCOc1cccc(N2CCN(C(=O)CCCCCN3C(=O)C4C=C5OCOC5=CC4=NC3=S)CC2)c1
InChIInChI=1S/C26H30N4O5S/c1-33-19-7-5-6-18(14-19)28-10-12-29(13-11-28)24(31)8-3-2-4-9-30-25(32)20-15-22-23(35-17-34-22)16-21(20)27-26(30)36/h5-7,14-16,20H,2-4,8-13,17H2,1H3
InChIKeyYKRKCQUAJOOFMA-UHFFFAOYSA-N
XLogP2.87
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 75189623
N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78375306
N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78327389
6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione
CID 74531825
6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78346637
(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9372112
N-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]acetamide
CID 112789670
(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98521237
7-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3244545
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
CID 73453160
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578

Frequently Asked Questions

What is the IUPAC name of 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 73217341) is 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one is COc1cccc(N2CCN(C(=O)CCCCCN3C(=O)C4C=C5OCOC5=CC4=NC3=S)CC2)c1.
What is the InChIKey of 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is YKRKCQUAJOOFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-33-19-7-5-6-18(14-19)28-10-12-29(13-11-28)24(31)8-3-2-4-9-30-25(32)20-15-22-23(35-17-34-22)16-21(20)27-26(30)36/h5-7,14-16,20H,2-4,8-13,17H2,1H3.
What are the key properties of 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 510.62 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 73217341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).