3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione

C24H24N2O3 — CID 102491266

IUPAC3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione
SMILESCc1ccccc1C1C2C(=O)CC(C)(C)CC2n2c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C24H24N2O3/c1-14-8-4-5-9-15(14)21-20-18(12-24(2,3)13-19(20)27)25-22(28)16-10-6-7-11-17(16)23(29)26(21)25/h4-11,18,20-21H,12-13H2,1-3H3
InChIKeyFTBCGZSQWAUQPN-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.62
Rot. Bonds1

About 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione

3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione (PubChem CID 102491266) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione.

Molecular Properties

Compound Name3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione
PubChem CID102491266
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione
SMILESCc1ccccc1C1C2C(=O)CC(C)(C)CC2n2c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C24H24N2O3/c1-14-8-4-5-9-15(14)21-20-18(12-24(2,3)13-19(20)27)25-22(28)16-10-6-7-11-17(16)23(29)26(21)25/h4-11,18,20-21H,12-13H2,1-3H3
InChIKeyFTBCGZSQWAUQPN-UHFFFAOYSA-N
XLogP3.62
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione?
The IUPAC name of 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione (CID 102491266) is 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione.
What is the SMILES notation for 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione?
The canonical SMILES for 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione is Cc1ccccc1C1C2C(=O)CC(C)(C)CC2n2c(=O)c3ccccc3c(=O)n21.
What is the InChIKey of 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione?
The InChIKey is FTBCGZSQWAUQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-14-8-4-5-9-15(14)21-20-18(12-24(2,3)13-19(20)27)25-22(28)16-10-6-7-11-17(16)23(29)26(21)25/h4-11,18,20-21H,12-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione?
3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione has a molecular weight of 388.47 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-13-(2-methylphenyl)-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione is sourced from PubChem (CID 102491266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).