ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide

C35H53N5O2 — CID 177353390

IUPACethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide
SMILESC=C(/C(C)=C\C(=C/C)C(=O)N(C)C)C1CCN(C/C(C)=C/C=C(C)/N=C/C=C(\C)n2ccc(NC)cc2=O)CC1.CC
InChIInChI=1S/C33H47N5O2.C2H6/c1-10-29(33(40)36(8)9)21-25(3)28(6)30-14-18-37(19-15-30)23-24(2)11-12-26(4)35-17-13-27(5)38-20-16-31(34-7)22-32(38)39;1-2/h10-13,16-17,20-22,30,34H,6,14-15,18-19,23H2,1-5,7-9H3;1-2H3/b24-11+,25-21-,26-12+,27-13+,29-10+,35-17+;
InChIKeyRLDCZHNOEGVOHY-BOKGVJLQSA-N
MW575.84 g/mol
LogP6.95
Rot. Bonds11

About ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide

ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide (PubChem CID 177353390) has the molecular formula C35H53N5O2 and a molecular weight of 575.84 g/mol. Its IUPAC name is ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide.

Molecular Properties

Compound Nameethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide
PubChem CID177353390
Molecular FormulaC35H53N5O2
Molecular Weight575.84 g/mol
Exact Mass575.42
IUPAC Nameethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide
SMILESC=C(/C(C)=C\C(=C/C)C(=O)N(C)C)C1CCN(C/C(C)=C/C=C(C)/N=C/C=C(\C)n2ccc(NC)cc2=O)CC1.CC
InChIInChI=1S/C33H47N5O2.C2H6/c1-10-29(33(40)36(8)9)21-25(3)28(6)30-14-18-37(19-15-30)23-24(2)11-12-26(4)35-17-13-27(5)38-20-16-31(34-7)22-32(38)39;1-2/h10-13,16-17,20-22,30,34H,6,14-15,18-19,23H2,1-5,7-9H3;1-2H3/b24-11+,25-21-,26-12+,27-13+,29-10+,35-17+;
InChIKeyRLDCZHNOEGVOHY-BOKGVJLQSA-N
XLogP6.95
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.84
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide?
The IUPAC name of ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide (CID 177353390) is ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide.
What is the SMILES notation for ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide?
The canonical SMILES for ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide is C=C(/C(C)=C\C(=C/C)C(=O)N(C)C)C1CCN(C/C(C)=C/C=C(C)/N=C/C=C(\C)n2ccc(NC)cc2=O)CC1.CC.
What is the InChIKey of ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide?
The InChIKey is RLDCZHNOEGVOHY-BOKGVJLQSA-N. The full InChI is InChI=1S/C33H47N5O2.C2H6/c1-10-29(33(40)36(8)9)21-25(3)28(6)30-14-18-37(19-15-30)23-24(2)11-12-26(4)35-17-13-27(5)38-20-16-31(34-7)22-32(38)39;1-2/h10-13,16-17,20-22,30,34H,6,14-15,18-19,23H2,1-5,7-9H3;1-2H3/b24-11+,25-21-,26-12+,27-13+,29-10+,35-17+;.
What are the key properties of ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide?
ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide has a molecular weight of 575.84 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide is sourced from PubChem (CID 177353390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).