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

C21H22N2O3 — CID 1070510

IUPAC1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2[C@H]3CCc4ccc(OC)cc4C3=NN2C(C)=O)cc1
InChIInChI=1S/C21H22N2O3/c1-13(24)23-21(15-5-8-16(25-2)9-6-15)18-11-7-14-4-10-17(26-3)12-19(14)20(18)22-23/h4-6,8-10,12,18,21H,7,11H2,1-3H3/t18-,21-/m0/s1
InChIKeyQXGBVUBUQAGSCW-RXVVDRJESA-N
MW350.42 g/mol
LogP3.57
Rot. Bonds3

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

1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 1070510) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID1070510
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2[C@H]3CCc4ccc(OC)cc4C3=NN2C(C)=O)cc1
InChIInChI=1S/C21H22N2O3/c1-13(24)23-21(15-5-8-16(25-2)9-6-15)18-11-7-14-4-10-17(26-3)12-19(14)20(18)22-23/h4-6,8-10,12,18,21H,7,11H2,1-3H3/t18-,21-/m0/s1
InChIKeyQXGBVUBUQAGSCW-RXVVDRJESA-N
XLogP3.57
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.57
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
1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 1351983
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]ethanone?
The IUPAC name of 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 1070510) is 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is COc1ccc([C@H]2[C@H]3CCc4ccc(OC)cc4C3=NN2C(C)=O)cc1.
What is the InChIKey of 1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is QXGBVUBUQAGSCW-RXVVDRJESA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(24)23-21(15-5-8-16(25-2)9-6-15)18-11-7-14-4-10-17(26-3)12-19(14)20(18)22-23/h4-6,8-10,12,18,21H,7,11H2,1-3H3/t18-,21-/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]ethanone?
1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone has a molecular weight of 350.42 g/mol, XLogP of 3.57, 3 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]ethanone is sourced from PubChem (CID 1070510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).