2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one

C27H29N3O5 — CID 38180564

IUPAC2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
SMILESCCCCn1nc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H29N3O5/c1-2-3-12-30-26(32)21-7-5-4-6-20(21)24(28-30)27(33)29-13-10-18(11-14-29)25(31)19-8-9-22-23(17-19)35-16-15-34-22/h4-9,17-18H,2-3,10-16H2,1H3
InChIKeyOTKOFZZPZBDYQC-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.70
Rot. Bonds6

About 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one

2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one (PubChem CID 38180564) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
PubChem CID38180564
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
SMILESCCCCn1nc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H29N3O5/c1-2-3-12-30-26(32)21-7-5-4-6-20(21)24(28-30)27(33)29-13-10-18(11-14-29)25(31)19-8-9-22-23(17-19)35-16-15-34-22/h4-9,17-18H,2-3,10-16H2,1H3
InChIKeyOTKOFZZPZBDYQC-UHFFFAOYSA-N
XLogP3.70
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one (CID 38180564) is 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one is CCCCn1nc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one?
The InChIKey is OTKOFZZPZBDYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-2-3-12-30-26(32)21-7-5-4-6-20(21)24(28-30)27(33)29-13-10-18(11-14-29)25(31)19-8-9-22-23(17-19)35-16-15-34-22/h4-9,17-18H,2-3,10-16H2,1H3.
What are the key properties of 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one?
2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one has a molecular weight of 475.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 38180564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).