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

C25H27N3O3 — CID 122496299

IUPACmethyl 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-n2c(C)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32C)c1
InChIInChI=1S/C25H27N3O3/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)30)27-16(2)28(21)19-7-5-6-17(12-19)8-11-22(29)31-4/h5-7,12-13,15,20H,8-11H2,1-4H3/t15-,20-,25-/m0/s1
InChIKeyCBMYUCMJPHXXTK-SOJACNMYSA-N
MW417.51 g/mol
LogP3.78
Rot. Bonds4

About 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

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 (PubChem CID 122496299) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoate
PubChem CID122496299
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-n2c(C)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32C)c1
InChIInChI=1S/C25H27N3O3/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)30)27-16(2)28(21)19-7-5-6-17(12-19)8-11-22(29)31-4/h5-7,12-13,15,20H,8-11H2,1-4H3/t15-,20-,25-/m0/s1
InChIKeyCBMYUCMJPHXXTK-SOJACNMYSA-N
XLogP3.78
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=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 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?
The InChIKey is CBMYUCMJPHXXTK-SOJACNMYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)30)27-16(2)28(21)19-7-5-6-17(12-19)8-11-22(29)31-4/h5-7,12-13,15,20H,8-11H2,1-4H3/t15-,20-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122496299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).