(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C22H23N3O — CID 162178576

IUPAC(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1cccc(-n2c(C)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1
InChIInChI=1S/C22H23N3O/c1-13-6-5-7-17(10-13)25-15(3)24-21-19(25)9-8-18-14(2)20(26)16(12-23)11-22(18,21)4/h5-7,10-11,14,18H,8-9H2,1-4H3/t14-,18-,22-/m1/s1
InChIKeyYRGHRLOJEZPWPN-JPEVHGAISA-N
MW345.45 g/mol
LogP3.98
Rot. Bonds1

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

(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 162178576) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID162178576
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1cccc(-n2c(C)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1
InChIInChI=1S/C22H23N3O/c1-13-6-5-7-17(10-13)25-15(3)24-21-19(25)9-8-18-14(2)20(26)16(12-23)11-22(18,21)4/h5-7,10-11,14,18H,8-9H2,1-4H3/t14-,18-,22-/m1/s1
InChIKeyYRGHRLOJEZPWPN-JPEVHGAISA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

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Related Compounds

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496296
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496298
methyl 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoate
CID 122496299
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide
CID 122496300
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide
CID 122496301
3-[3-[(5aS,6S,9aR)-8-cyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate
CID 122496302
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496303
(5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496304
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide
CID 122496305
(5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496306
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide
CID 122496307
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(2-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496321

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 162178576) is (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is Cc1cccc(-n2c(C)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.
What is the InChIKey of (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is YRGHRLOJEZPWPN-JPEVHGAISA-N. The full InChI is InChI=1S/C22H23N3O/c1-13-6-5-7-17(10-13)25-15(3)24-21-19(25)9-8-18-14(2)20(26)16(12-23)11-22(18,21)4/h5-7,10-11,14,18H,8-9H2,1-4H3/t14-,18-,22-/m1/s1.
What are the key properties of (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 162178576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).