(5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C18H19N5O2 — CID 67990338

IUPAC(5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1nnc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]2CC3)o1
InChIInChI=1S/C18H19N5O2/c1-9-13-6-5-12-14(17-21-20-10(2)25-17)23(4)22-16(12)18(13,3)7-11(8-19)15(9)24/h7,9,13H,5-6H2,1-4H3/t9-,13-,18-/m0/s1
InChIKeyZXGBKEALIWVHML-GOJSPZCYSA-N
MW337.38 g/mol
LogP2.27
Rot. Bonds1

About (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 67990338) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID67990338
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1nnc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]2CC3)o1
InChIInChI=1S/C18H19N5O2/c1-9-13-6-5-12-14(17-21-20-10(2)25-17)23(4)22-16(12)18(13,3)7-11(8-19)15(9)24/h7,9,13H,5-6H2,1-4H3/t9-,13-,18-/m0/s1
InChIKeyZXGBKEALIWVHML-GOJSPZCYSA-N
XLogP2.27
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 67990338) is (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-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-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is Cc1nnc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]2CC3)o1.
What is the InChIKey of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is ZXGBKEALIWVHML-GOJSPZCYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-9-13-6-5-12-14(17-21-20-10(2)25-17)23(4)22-16(12)18(13,3)7-11(8-19)15(9)24/h7,9,13H,5-6H2,1-4H3/t9-,13-,18-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 67990338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).