2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one

C26H28N4O6 — CID 35756677

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
SMILESCC(C)n1c(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)nc2cc3c(cc2c1=O)OCCO3
InChIInChI=1S/C26H28N4O6/c1-16(2)30-25(32)18-14-22-23(36-12-11-35-22)15-19(18)27-26(30)29-7-5-28(6-8-29)24(31)17-3-4-20-21(13-17)34-10-9-33-20/h3-4,13-16H,5-12H2,1-2H3
InChIKeySQBSJNGTOXVALS-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.48
Rot. Bonds3

About 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one

2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one (PubChem CID 35756677) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
PubChem CID35756677
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
SMILESCC(C)n1c(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)nc2cc3c(cc2c1=O)OCCO3
InChIInChI=1S/C26H28N4O6/c1-16(2)30-25(32)18-14-22-23(36-12-11-35-22)15-19(18)27-26(30)29-7-5-28(6-8-29)24(31)17-3-4-20-21(13-17)34-10-9-33-20/h3-4,13-16H,5-12H2,1-2H3
InChIKeySQBSJNGTOXVALS-UHFFFAOYSA-N
XLogP2.48
TPSA95.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one (CID 35756677) is 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one is CC(C)n1c(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)nc2cc3c(cc2c1=O)OCCO3.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
The InChIKey is SQBSJNGTOXVALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-16(2)30-25(32)18-14-22-23(36-12-11-35-22)15-19(18)27-26(30)29-7-5-28(6-8-29)24(31)17-3-4-20-21(13-17)34-10-9-33-20/h3-4,13-16H,5-12H2,1-2H3.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one?
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one has a molecular weight of 492.53 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one is sourced from PubChem (CID 35756677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).