(5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C19H21N5O — CID 122496357

IUPAC(5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1cnn(C)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C19H21N5O/c1-11-15-5-6-16-18(19(15,3)7-13(8-20)17(11)25)22-12(2)24(16)14-9-21-23(4)10-14/h7,9-11,15H,5-6H2,1-4H3/t11-,15-,19-/m0/s1
InChIKeyJYQBMONHHBATBW-LLJZQGTPSA-N
MW335.41 g/mol
LogP2.40
Rot. Bonds1

About (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496357) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496357
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1cnn(C)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C19H21N5O/c1-11-15-5-6-16-18(19(15,3)7-13(8-20)17(11)25)22-12(2)24(16)14-9-21-23(4)10-14/h7,9-11,15H,5-6H2,1-4H3/t11-,15-,19-/m0/s1
InChIKeyJYQBMONHHBATBW-LLJZQGTPSA-N
XLogP2.40
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-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-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496357) is (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is Cc1nc2c(n1-c1cnn(C)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is JYQBMONHHBATBW-LLJZQGTPSA-N. The full InChI is InChI=1S/C19H21N5O/c1-11-15-5-6-16-18(19(15,3)7-13(8-20)17(11)25)22-12(2)24(16)14-9-21-23(4)10-14/h7,9-11,15H,5-6H2,1-4H3/t11-,15-,19-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).