ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile

C29H35N5O2 — CID 145213773

IUPACethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile
SMILESC=C(/C=N/C=C\C(C)CC)/C(=N\C)C1=C(C)OC(O)=C(C#N)C1c1ccc(-n2ccnc2)cc1.CC
InChIInChI=1S/C27H29N5O2.C2H6/c1-6-18(2)11-12-30-16-19(3)26(29-5)24-20(4)34-27(33)23(15-28)25(24)21-7-9-22(10-8-21)32-14-13-31-17-32;1-2/h7-14,16-18,25,33H,3,6H2,1-2,4-5H3;1-2H3/b12-11-,29-26+,30-16+;
InChIKeyVHSLXMWRQJYZMO-IBGDXPSFSA-N
MW485.63 g/mol
LogP6.84
Rot. Bonds8

About ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile

ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile (PubChem CID 145213773) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Nameethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile
PubChem CID145213773
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Nameethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile
SMILESC=C(/C=N/C=C\C(C)CC)/C(=N\C)C1=C(C)OC(O)=C(C#N)C1c1ccc(-n2ccnc2)cc1.CC
InChIInChI=1S/C27H29N5O2.C2H6/c1-6-18(2)11-12-30-16-19(3)26(29-5)24-20(4)34-27(33)23(15-28)25(24)21-7-9-22(10-8-21)32-14-13-31-17-32;1-2/h7-14,16-18,25,33H,3,6H2,1-2,4-5H3;1-2H3/b12-11-,29-26+,30-16+;
InChIKeyVHSLXMWRQJYZMO-IBGDXPSFSA-N
XLogP6.84
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile 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 ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile?
The IUPAC name of ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile (CID 145213773) is ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile.
What is the SMILES notation for ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile?
The canonical SMILES for ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile is C=C(/C=N/C=C\C(C)CC)/C(=N\C)C1=C(C)OC(O)=C(C#N)C1c1ccc(-n2ccnc2)cc1.CC.
What is the InChIKey of ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile?
The InChIKey is VHSLXMWRQJYZMO-IBGDXPSFSA-N. The full InChI is InChI=1S/C27H29N5O2.C2H6/c1-6-18(2)11-12-30-16-19(3)26(29-5)24-20(4)34-27(33)23(15-28)25(24)21-7-9-22(10-8-21)32-14-13-31-17-32;1-2/h7-14,16-18,25,33H,3,6H2,1-2,4-5H3;1-2H3/b12-11-,29-26+,30-16+;.
What are the key properties of ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile?
ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile has a molecular weight of 485.63 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-4-(4-imidazol-1-ylphenyl)-6-methyl-5-[N-methyl-C-[3-[(Z)-3-methylpent-1-enyl]iminoprop-1-en-2-yl]carbonimidoyl]-4H-pyran-3-carbonitrile is sourced from PubChem (CID 145213773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).