1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one

C22H24N2O3 — CID 1351983

IUPAC1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O3/c1-4-20(25)24-22(15-6-9-16(26-2)10-7-15)18-12-8-14-5-11-17(27-3)13-19(14)21(18)23-24/h5-7,9-11,13,18,22H,4,8,12H2,1-3H3/t18-,22-/m0/s1
InChIKeyJEFGADFWCCIGAI-AVRDEDQJSA-N
MW364.45 g/mol
LogP3.96
Rot. Bonds4

About 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one

1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one (PubChem CID 1351983) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
PubChem CID1351983
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O3/c1-4-20(25)24-22(15-6-9-16(26-2)10-7-15)18-12-8-14-5-11-17(27-3)13-19(14)21(18)23-24/h5-7,9-11,13,18,22H,4,8,12H2,1-3H3/t18-,22-/m0/s1
InChIKeyJEFGADFWCCIGAI-AVRDEDQJSA-N
XLogP3.96
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-((3S,3aS)-3-(3-Fluoro-4-(trifluoromethoxy)phenyl)-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl)-2-hydroxyethanone
CID 78225511
2-acetyl-3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 2855457
1-(5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11580635
N-formyl-5-(-4'-methoxyphenyl)-3-phenylpyrazoline (1g)
CID 12671426
N-formyl-5-(-3'-methoxyphenyl)-3-phenylpyrazoline (1f)
CID 84973177
[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 6737699
[4-[2-Acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155547275
1-[3,5-Bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3773109
1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 747805
(3R,3aR)-rel-2-acetyl-3,3a,4,5-tetrahydro-3-(4-methoxyphenyl)-8-methoxy-2H-benz[g]indazole
CID 1070510
1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 6932216
(4aS,8aR)-2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 9951712

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one (CID 1351983) is 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one is CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
The InChIKey is JEFGADFWCCIGAI-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-20(25)24-22(15-6-9-16(26-2)10-7-15)18-12-8-14-5-11-17(27-3)13-19(14)21(18)23-24/h5-7,9-11,13,18,22H,4,8,12H2,1-3H3/t18-,22-/m0/s1.
What are the key properties of 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one has a molecular weight of 364.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one is sourced from PubChem (CID 1351983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).