(6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one

C24H26N2O4 — CID 29101008

IUPAC(6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(C)nn(-c4ccc(C)cc4)c3C2)cc(OC)c1OC
InChIInChI=1S/C24H26N2O4/c1-14-6-8-18(9-7-14)26-19-10-16(11-20(27)23(19)15(2)25-26)17-12-21(28-3)24(30-5)22(13-17)29-4/h6-9,12-13,16H,10-11H2,1-5H3/t16-/m0/s1
InChIKeyDLWQBBAALOYXCH-INIZCTEOSA-N
MW406.48 g/mol
LogP4.43
Rot. Bonds5

About (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one

(6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 29101008) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID29101008
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(C)nn(-c4ccc(C)cc4)c3C2)cc(OC)c1OC
InChIInChI=1S/C24H26N2O4/c1-14-6-8-18(9-7-14)26-19-10-16(11-20(27)23(19)15(2)25-26)17-12-21(28-3)24(30-5)22(13-17)29-4/h6-9,12-13,16H,10-11H2,1-5H3/t16-/m0/s1
InChIKeyDLWQBBAALOYXCH-INIZCTEOSA-N
XLogP4.43
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one (CID 29101008) is (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one is COc1cc([C@@H]2CC(=O)c3c(C)nn(-c4ccc(C)cc4)c3C2)cc(OC)c1OC.
What is the InChIKey of (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is DLWQBBAALOYXCH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-14-6-8-18(9-7-14)26-19-10-16(11-20(27)23(19)15(2)25-26)17-12-21(28-3)24(30-5)22(13-17)29-4/h6-9,12-13,16H,10-11H2,1-5H3/t16-/m0/s1.
What are the key properties of (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
(6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 406.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 29101008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).