3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide

C30H33N3O — CID 123870953

IUPAC3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide
SMILES[H]/N=C(\C#N)C(C)=C(CCC)c1cc(C(=O)C(C)C2CCC(c3ccc(C#N)cc3)C2)ccc1C
InChIInChI=1S/C30H33N3O/c1-5-6-27(21(4)29(33)18-32)28-16-26(10-7-19(28)2)30(34)20(3)24-13-14-25(15-24)23-11-8-22(17-31)9-12-23/h7-12,16,20,24-25,33H,5-6,13-15H2,1-4H3/b27-21?,33-29+
InChIKeyXSOOHSYYRDMCEG-QFUGTATOSA-N
MW451.61 g/mol
LogP7.39
Rot. Bonds8

About 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide

3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide (PubChem CID 123870953) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide.

Molecular Properties

Compound Name3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide
PubChem CID123870953
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Name3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide
SMILES[H]/N=C(\C#N)C(C)=C(CCC)c1cc(C(=O)C(C)C2CCC(c3ccc(C#N)cc3)C2)ccc1C
InChIInChI=1S/C30H33N3O/c1-5-6-27(21(4)29(33)18-32)28-16-26(10-7-19(28)2)30(34)20(3)24-13-14-25(15-24)23-11-8-22(17-31)9-12-23/h7-12,16,20,24-25,33H,5-6,13-15H2,1-4H3/b27-21?,33-29+
InChIKeyXSOOHSYYRDMCEG-QFUGTATOSA-N
XLogP7.39
TPSA88.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide?
The IUPAC name of 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide (CID 123870953) is 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide.
What is the SMILES notation for 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide?
The canonical SMILES for 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide is [H]/N=C(\C#N)C(C)=C(CCC)c1cc(C(=O)C(C)C2CCC(c3ccc(C#N)cc3)C2)ccc1C.
What is the InChIKey of 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide?
The InChIKey is XSOOHSYYRDMCEG-QFUGTATOSA-N. The full InChI is InChI=1S/C30H33N3O/c1-5-6-27(21(4)29(33)18-32)28-16-26(10-7-19(28)2)30(34)20(3)24-13-14-25(15-24)23-11-8-22(17-31)9-12-23/h7-12,16,20,24-25,33H,5-6,13-15H2,1-4H3/b27-21?,33-29+.
What are the key properties of 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide?
3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide has a molecular weight of 451.61 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2-methylphenyl]-2-methylhex-2-enimidoyl cyanide is sourced from PubChem (CID 123870953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).