4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C25H30N8O2 — CID 138374933

IUPAC4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2cccc(C(=O)N3CCN(c4ccc5n[nH]nc5n4)CC3)c2)C2CCCCC12
InChIInChI=1S/C25H30N8O2/c34-24-19-7-2-1-6-18(19)21(27-30-24)15-16-4-3-5-17(14-16)25(35)33-12-10-32(11-13-33)22-9-8-20-23(26-22)29-31-28-20/h3-5,8-9,14,18-19,21,27H,1-2,6-7,10-13,15H2,(H,30,34)(H,26,28,29,31)
InChIKeyKKDDGAWABZJBJD-UHFFFAOYSA-N
MW474.57 g/mol
LogP1.67
Rot. Bonds4

About 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 138374933) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID138374933
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2cccc(C(=O)N3CCN(c4ccc5n[nH]nc5n4)CC3)c2)C2CCCCC12
InChIInChI=1S/C25H30N8O2/c34-24-19-7-2-1-6-18(19)21(27-30-24)15-16-4-3-5-17(14-16)25(35)33-12-10-32(11-13-33)22-9-8-20-23(26-22)29-31-28-20/h3-5,8-9,14,18-19,21,27H,1-2,6-7,10-13,15H2,(H,30,34)(H,26,28,29,31)
InChIKeyKKDDGAWABZJBJD-UHFFFAOYSA-N
XLogP1.67
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 138374933) is 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is O=C1NNC(Cc2cccc(C(=O)N3CCN(c4ccc5n[nH]nc5n4)CC3)c2)C2CCCCC12.
What is the InChIKey of 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is KKDDGAWABZJBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c34-24-19-7-2-1-6-18(19)21(27-30-24)15-16-4-3-5-17(14-16)25(35)33-12-10-32(11-13-33)22-9-8-20-23(26-22)29-31-28-20/h3-5,8-9,14,18-19,21,27H,1-2,6-7,10-13,15H2,(H,30,34)(H,26,28,29,31).
What are the key properties of 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 474.57 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 138374933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).