(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide

C21H23N3O2 — CID 122496301

IUPAC(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide
SMILESCc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C(=O)C(C(N)=O)=C[C@]21C
InChIInChI=1S/C21H23N3O2/c1-12-16-9-10-17-19(21(16,3)11-15(18(12)25)20(22)26)23-13(2)24(17)14-7-5-4-6-8-14/h4-8,11-12,16H,9-10H2,1-3H3,(H2,22,26)/t12-,16-,21-/m0/s1
InChIKeyLJGYLPUWVHDNRT-SAZGQGMLSA-N
MW349.43 g/mol
LogP2.63
Rot. Bonds2

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

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide (PubChem CID 122496301) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide
PubChem CID122496301
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide
SMILESCc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C(=O)C(C(N)=O)=C[C@]21C
InChIInChI=1S/C21H23N3O2/c1-12-16-9-10-17-19(21(16,3)11-15(18(12)25)20(22)26)23-13(2)24(17)14-7-5-4-6-8-14/h4-8,11-12,16H,9-10H2,1-3H3,(H2,22,26)/t12-,16-,21-/m0/s1
InChIKeyLJGYLPUWVHDNRT-SAZGQGMLSA-N
XLogP2.63
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide?
The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide (CID 122496301) is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide.
What is the SMILES notation for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide?
The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide is Cc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C(=O)C(C(N)=O)=C[C@]21C.
What is the InChIKey of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide?
The InChIKey is LJGYLPUWVHDNRT-SAZGQGMLSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-12-16-9-10-17-19(21(16,3)11-15(18(12)25)20(22)26)23-13(2)24(17)14-7-5-4-6-8-14/h4-8,11-12,16H,9-10H2,1-3H3,(H2,22,26)/t12-,16-,21-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide?
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide is sourced from PubChem (CID 122496301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).