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

C25H28N4O2 — CID 122496305

IUPAC3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1cccc(-n2c(C)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32C)c1
InChIInChI=1S/C25H28N4O2/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)31)28-16(2)29(21)19-7-5-6-17(12-19)8-11-22(30)27-4/h5-7,12-13,15,20H,8-11H2,1-4H3,(H,27,30)/t15-,20-,25-/m0/s1
InChIKeyMVOIKRXDXNTYNG-SOJACNMYSA-N
MW416.53 g/mol
LogP3.35
Rot. Bonds4

About 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

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 (PubChem CID 122496305) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide
PubChem CID122496305
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1cccc(-n2c(C)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32C)c1
InChIInChI=1S/C25H28N4O2/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)31)28-16(2)29(21)19-7-5-6-17(12-19)8-11-22(30)27-4/h5-7,12-13,15,20H,8-11H2,1-4H3,(H,27,30)/t15-,20-,25-/m0/s1
InChIKeyMVOIKRXDXNTYNG-SOJACNMYSA-N
XLogP3.35
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CCc1cccc(-n2c(C)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32C)c1.
What is the InChIKey of 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?
The InChIKey is MVOIKRXDXNTYNG-SOJACNMYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)31)28-16(2)29(21)19-7-5-6-17(12-19)8-11-22(30)27-4/h5-7,12-13,15,20H,8-11H2,1-4H3,(H,27,30)/t15-,20-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.53 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122496305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).