3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoic acid

C24H25N3O3 — CID 122496325

IUPAC3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoic acid
SMILESCc1nc2c(n1-c1cccc(CCC(=O)O)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C24H25N3O3/c1-14-19-8-9-20-23(24(19,3)12-17(13-25)22(14)30)26-15(2)27(20)18-6-4-5-16(11-18)7-10-21(28)29/h4-6,11-12,14,19H,7-10H2,1-3H3,(H,28,29)/t14-,19-,24-/m0/s1
InChIKeyXYTUIEMCLSWORX-ULNAFTNLSA-N
MW403.48 g/mol
LogP3.69
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]propanoic acid

3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoic acid (PubChem CID 122496325) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 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]propanoic acid.

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]propanoic acid
PubChem CID122496325
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoic acid
SMILESCc1nc2c(n1-c1cccc(CCC(=O)O)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C24H25N3O3/c1-14-19-8-9-20-23(24(19,3)12-17(13-25)22(14)30)26-15(2)27(20)18-6-4-5-16(11-18)7-10-21(28)29/h4-6,11-12,14,19H,7-10H2,1-3H3,(H,28,29)/t14-,19-,24-/m0/s1
InChIKeyXYTUIEMCLSWORX-ULNAFTNLSA-N
XLogP3.69
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.69
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]propanoic acid 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]propanoic acid?
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]propanoic acid (CID 122496325) is 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoic acid.
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]propanoic acid?
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]propanoic acid is Cc1nc2c(n1-c1cccc(CCC(=O)O)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C.
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]propanoic acid?
The InChIKey is XYTUIEMCLSWORX-ULNAFTNLSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-14-19-8-9-20-23(24(19,3)12-17(13-25)22(14)30)26-15(2)27(20)18-6-4-5-16(11-18)7-10-21(28)29/h4-6,11-12,14,19H,7-10H2,1-3H3,(H,28,29)/t14-,19-,24-/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]propanoic acid?
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 3.69, 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]propanoic acid is sourced from PubChem (CID 122496325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).