ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile

C32H44N4O — CID 155731250

IUPACethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile
SMILESC=C(C)/C=C\C(=C/C)CC1(C#N)CCN(C(=O)C(/C=C\C=C(/C)CC)=C(/C)c2ccncn2)CC1.CC
InChIInChI=1S/C30H38N4O.C2H6/c1-7-24(5)10-9-11-27(25(6)28-14-17-32-22-33-28)29(35)34-18-15-30(21-31,16-19-34)20-26(8-2)13-12-23(3)4;1-2/h8-14,17,22H,3,7,15-16,18-20H2,1-2,4-6H3;1-2H3/b11-9-,13-12-,24-10+,26-8+,27-25-;
InChIKeyLMVZTYXHQPYDIR-AGBOVZMASA-N
MW500.73 g/mol
LogP7.79
Rot. Bonds9

About ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile

ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile (PubChem CID 155731250) has the molecular formula C32H44N4O and a molecular weight of 500.73 g/mol. Its IUPAC name is ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Nameethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile
PubChem CID155731250
Molecular FormulaC32H44N4O
Molecular Weight500.73 g/mol
Exact Mass500.35
IUPAC Nameethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile
SMILESC=C(C)/C=C\C(=C/C)CC1(C#N)CCN(C(=O)C(/C=C\C=C(/C)CC)=C(/C)c2ccncn2)CC1.CC
InChIInChI=1S/C30H38N4O.C2H6/c1-7-24(5)10-9-11-27(25(6)28-14-17-32-22-33-28)29(35)34-18-15-30(21-31,16-19-34)20-26(8-2)13-12-23(3)4;1-2/h8-14,17,22H,3,7,15-16,18-20H2,1-2,4-6H3;1-2H3/b11-9-,13-12-,24-10+,26-8+,27-25-;
InChIKeyLMVZTYXHQPYDIR-AGBOVZMASA-N
XLogP7.79
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile?
The IUPAC name of ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile (CID 155731250) is ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile.
What is the SMILES notation for ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile?
The canonical SMILES for ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile is C=C(C)/C=C\C(=C/C)CC1(C#N)CCN(C(=O)C(/C=C\C=C(/C)CC)=C(/C)c2ccncn2)CC1.CC.
What is the InChIKey of ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile?
The InChIKey is LMVZTYXHQPYDIR-AGBOVZMASA-N. The full InChI is InChI=1S/C30H38N4O.C2H6/c1-7-24(5)10-9-11-27(25(6)28-14-17-32-22-33-28)29(35)34-18-15-30(21-31,16-19-34)20-26(8-2)13-12-23(3)4;1-2/h8-14,17,22H,3,7,15-16,18-20H2,1-2,4-6H3;1-2H3/b11-9-,13-12-,24-10+,26-8+,27-25-;.
What are the key properties of ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile?
ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile has a molecular weight of 500.73 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2Z,3Z)-2-ethylidene-5-methylhexa-3,5-dienyl]-1-[(2Z,3Z,5E)-6-methyl-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 155731250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).