4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C63H72N6O6 — CID 158348079

IUPAC4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCOc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.COc1ccccc1[C@@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.COc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O
InChIInChI=1S/3C21H24N2O2/c3*1-12-18-15(23-22-12)9-13-10-21(2,3)11-16(24)19(13)20(18)14-7-5-6-8-17(14)25-4/h3*5-8,20H,9-11H2,1-4H3,(H,22,23)/t2*20-;/m10./s1
InChIKeyGRZDWHCNKMTMNV-DCSCKUOQSA-N
MW1009.30 g/mol
LogP12.30
Rot. Bonds6

About 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 158348079) has the molecular formula C63H72N6O6 and a molecular weight of 1009.30 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
PubChem CID158348079
Molecular FormulaC63H72N6O6
Molecular Weight1009.30 g/mol
Exact Mass1008.55
IUPAC Name4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCOc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.COc1ccccc1[C@@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.COc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O
InChIInChI=1S/3C21H24N2O2/c3*1-12-18-15(23-22-12)9-13-10-21(2,3)11-16(24)19(13)20(18)14-7-5-6-8-17(14)25-4/h3*5-8,20H,9-11H2,1-4H3,(H,22,23)/t2*20-;/m10./s1
InChIKeyGRZDWHCNKMTMNV-DCSCKUOQSA-N
XLogP12.30
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.30
LogP ≤ 512.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The IUPAC name of 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 158348079) is 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.
What is the SMILES notation for 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The canonical SMILES for 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is COc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.COc1ccccc1[C@@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.COc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.
What is the InChIKey of 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The InChIKey is GRZDWHCNKMTMNV-DCSCKUOQSA-N. The full InChI is InChI=1S/3C21H24N2O2/c3*1-12-18-15(23-22-12)9-13-10-21(2,3)11-16(24)19(13)20(18)14-7-5-6-8-17(14)25-4/h3*5-8,20H,9-11H2,1-4H3,(H,22,23)/t2*20-;/m10./s1.
What are the key properties of 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 1009.30 g/mol, XLogP of 12.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-4-(2-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 158348079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).