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

C31H31N3O3 — CID 122496302

IUPAC3-[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
SMILESCC(=O)OCCCc1cccc(-n2c(-c3ccccc3)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32C)c1
InChIInChI=1S/C31H31N3O3/c1-20-26-14-15-27-29(31(26,3)18-24(19-32)28(20)36)33-30(23-11-5-4-6-12-23)34(27)25-13-7-9-22(17-25)10-8-16-37-21(2)35/h4-7,9,11-13,17-18,20,26H,8,10,14-16H2,1-3H3/t20-,26-,31-/m0/s1
InChIKeyQDRZXVZTYAAQPX-CFYYQTPJSA-N
MW493.61 g/mol
LogP5.52
Rot. Bonds6

About 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

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 (PubChem CID 122496302) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID122496302
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name3-[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
SMILESCC(=O)OCCCc1cccc(-n2c(-c3ccccc3)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32C)c1
InChIInChI=1S/C31H31N3O3/c1-20-26-14-15-27-29(31(26,3)18-24(19-32)28(20)36)33-30(23-11-5-4-6-12-23)34(27)25-13-7-9-22(17-25)10-8-16-37-21(2)35/h4-7,9,11-13,17-18,20,26H,8,10,14-16H2,1-3H3/t20-,26-,31-/m0/s1
InChIKeyQDRZXVZTYAAQPX-CFYYQTPJSA-N
XLogP5.52
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCCCc1cccc(-n2c(-c3ccccc3)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-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate?
The InChIKey is QDRZXVZTYAAQPX-CFYYQTPJSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-20-26-14-15-27-29(31(26,3)18-24(19-32)28(20)36)33-30(23-11-5-4-6-12-23)34(27)25-13-7-9-22(17-25)10-8-16-37-21(2)35/h4-7,9,11-13,17-18,20,26H,8,10,14-16H2,1-3H3/t20-,26-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.61 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122496302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).