1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one

C23H21N5O2 — CID 166246174

IUPAC1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one
SMILESCc1nnc2c3ccccc3c(N3CCCC4(CC(=O)c5ccccc5O4)C3)nn12
InChIInChI=1S/C23H21N5O2/c1-15-24-25-21-16-7-2-3-8-17(16)22(26-28(15)21)27-12-6-11-23(14-27)13-19(29)18-9-4-5-10-20(18)30-23/h2-5,7-10H,6,11-14H2,1H3
InChIKeyONYRRCWUHBYFAY-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.59
Rot. Bonds1

About 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one

1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one (PubChem CID 166246174) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one
PubChem CID166246174
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one
SMILESCc1nnc2c3ccccc3c(N3CCCC4(CC(=O)c5ccccc5O4)C3)nn12
InChIInChI=1S/C23H21N5O2/c1-15-24-25-21-16-7-2-3-8-17(16)22(26-28(15)21)27-12-6-11-23(14-27)13-19(29)18-9-4-5-10-20(18)30-23/h2-5,7-10H,6,11-14H2,1H3
InChIKeyONYRRCWUHBYFAY-UHFFFAOYSA-N
XLogP3.59
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one?
The IUPAC name of 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one (CID 166246174) is 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one.
What is the SMILES notation for 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one?
The canonical SMILES for 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one is Cc1nnc2c3ccccc3c(N3CCCC4(CC(=O)c5ccccc5O4)C3)nn12.
What is the InChIKey of 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one?
The InChIKey is ONYRRCWUHBYFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-15-24-25-21-16-7-2-3-8-17(16)22(26-28(15)21)27-12-6-11-23(14-27)13-19(29)18-9-4-5-10-20(18)30-23/h2-5,7-10H,6,11-14H2,1H3.
What are the key properties of 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one?
1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one has a molecular weight of 399.45 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one is sourced from PubChem (CID 166246174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).