4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile

C26H35N3O — CID 153354508

IUPAC4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile
SMILES[H]/N=C(CCCC)/C(=C(C)\C(C)=C/C)[C@@H](/C(C(C)=O)=C(/C)N)c1ccc(C#N)cc1C
InChIInChI=1S/C26H35N3O/c1-8-10-11-23(29)24(18(5)16(3)9-2)26(25(19(6)28)20(7)30)22-13-12-21(15-27)14-17(22)4/h9,12-14,26,29H,8,10-11,28H2,1-7H3/b16-9-,24-18+,25-19-,29-23+/t26-/m0/s1
InChIKeyJZMXWQWSNBLCIZ-HPLRCKICSA-N
MW405.59 g/mol
LogP6.26
Rot. Bonds9

About 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile

4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile (PubChem CID 153354508) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile
PubChem CID153354508
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile
SMILES[H]/N=C(CCCC)/C(=C(C)\C(C)=C/C)[C@@H](/C(C(C)=O)=C(/C)N)c1ccc(C#N)cc1C
InChIInChI=1S/C26H35N3O/c1-8-10-11-23(29)24(18(5)16(3)9-2)26(25(19(6)28)20(7)30)22-13-12-21(15-27)14-17(22)4/h9,12-14,26,29H,8,10-11,28H2,1-7H3/b16-9-,24-18+,25-19-,29-23+/t26-/m0/s1
InChIKeyJZMXWQWSNBLCIZ-HPLRCKICSA-N
XLogP6.26
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile (CID 153354508) is 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile is [H]/N=C(CCCC)/C(=C(C)\C(C)=C/C)[C@@H](/C(C(C)=O)=C(/C)N)c1ccc(C#N)cc1C.
What is the InChIKey of 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile?
The InChIKey is JZMXWQWSNBLCIZ-HPLRCKICSA-N. The full InChI is InChI=1S/C26H35N3O/c1-8-10-11-23(29)24(18(5)16(3)9-2)26(25(19(6)28)20(7)30)22-13-12-21(15-27)14-17(22)4/h9,12-14,26,29H,8,10-11,28H2,1-7H3/b16-9-,24-18+,25-19-,29-23+/t26-/m0/s1.
What are the key properties of 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile?
4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile has a molecular weight of 405.59 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,4S,5Z)-3-acetyl-2-amino-6-imino-5-[(Z)-3-methylpent-3-en-2-ylidene]dec-2-en-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 153354508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).