(3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C17H22N2O2 — CID 124679202

IUPAC(3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCOc1cccc(CC2=NN[C@@H]3CC(C)(C)CC(=O)[C@H]23)c1
InChIInChI=1S/C17H22N2O2/c1-17(2)9-14-16(15(20)10-17)13(18-19-14)8-11-5-4-6-12(7-11)21-3/h4-7,14,16,19H,8-10H2,1-3H3/t14-,16-/m1/s1
InChIKeyCIIAOSFVPINJEN-GDBMZVCRSA-N
MW286.38 g/mol
LogP2.57
Rot. Bonds3

About (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

(3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679202) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679202
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCOc1cccc(CC2=NN[C@@H]3CC(C)(C)CC(=O)[C@H]23)c1
InChIInChI=1S/C17H22N2O2/c1-17(2)9-14-16(15(20)10-17)13(18-19-14)8-11-5-4-6-12(7-11)21-3/h4-7,14,16,19H,8-10H2,1-3H3/t14-,16-/m1/s1
InChIKeyCIIAOSFVPINJEN-GDBMZVCRSA-N
XLogP2.57
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one with MolForge

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Related Compounds

3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755667
3-[(3-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 11769880
4-cyclopropyl-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 135975552
3-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazole
CID 82076606
(2R)-2-(3-methoxyphenyl)-4,4-dimethylcyclohexan-1-one
CID 124560423
1-[(3-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66063818
5-[(3-methoxyphenyl)methylsulfonyl]-1,3-dihydroindol-2-one
CID 18179648
4-cyclopentyl-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136729467
3-[(3-methoxyphenyl)methyl]pyridazine
CID 117106572
2,5-bis[(3-methoxyphenyl)methyl]pyridine
CID 91067305
2-[(3-methoxyphenyl)methyl]-1,3-dihydroinden-2-ol
CID 65147763
2-bromo-6-[(3-methoxyphenyl)methyl]pyridine
CID 54045863

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679202) is (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is COc1cccc(CC2=NN[C@@H]3CC(C)(C)CC(=O)[C@H]23)c1.
What is the InChIKey of (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is CIIAOSFVPINJEN-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2)9-14-16(15(20)10-17)13(18-19-14)8-11-5-4-6-12(7-11)21-3/h4-7,14,16,19H,8-10H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 286.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).