(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C22H23N3O — CID 57384148

IUPAC(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1cccc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]2CC3)c1
InChIInChI=1S/C22H23N3O/c1-13-6-5-7-15(10-13)19-17-8-9-18-14(2)20(26)16(12-23)11-22(18,3)21(17)24-25(19)4/h5-7,10-11,14,18H,8-9H2,1-4H3/t14-,18-,22-/m0/s1
InChIKeyZALZLELZRMWBRY-SDYXESRWSA-N
MW345.45 g/mol
LogP3.88
Rot. Bonds1

About (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 57384148) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID57384148
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1cccc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]2CC3)c1
InChIInChI=1S/C22H23N3O/c1-13-6-5-7-15(10-13)19-17-8-9-18-14(2)20(26)16(12-23)11-22(18,3)21(17)24-25(19)4/h5-7,10-11,14,18H,8-9H2,1-4H3/t14-,18-,22-/m0/s1
InChIKeyZALZLELZRMWBRY-SDYXESRWSA-N
XLogP3.88
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 57384148) is (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is Cc1cccc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]2CC3)c1.
What is the InChIKey of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is ZALZLELZRMWBRY-SDYXESRWSA-N. The full InChI is InChI=1S/C22H23N3O/c1-13-6-5-7-15(10-13)19-17-8-9-18-14(2)20(26)16(12-23)11-22(18,3)21(17)24-25(19)4/h5-7,10-11,14,18H,8-9H2,1-4H3/t14-,18-,22-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 57384148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).