ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

About ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 143279408) has the molecular formula C33H47N5O3 and a molecular weight of 561.77 g/mol. Its IUPAC name is ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
PubChem CID	143279408
Molecular Formula	C33H47N5O3
Molecular Weight	561.77 g/mol
Exact Mass	561.37
IUPAC Name	ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
SMILES	C=C(O)/C=C\C(=C/C)CN1CCC(N2CCN(c3ncc(C(=O)NCc4ccc(C)cc4)cc3O)CC2)CC1.CC
InChI	InChI=1S/C31H41N5O3.C2H6/c1-4-25(10-7-24(3)37)22-34-13-11-28(12-14-34)35-15-17-36(18-16-35)30-29(38)19-27(21-32-30)31(39)33-20-26-8-5-23(2)6-9-26;1-2/h4-10,19,21,28,37-38H,3,11-18,20,22H2,1-2H3,(H,33,39);1-2H3/b10-7-,25-4+;
InChIKey	JLICQWNROZSDJD-YPNPZZBJSA-N
XLogP	5.21
TPSA	92.17 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (CID 143279408) is ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is C=C(O)/C=C\C(=C/C)CN1CCC(N2CCN(c3ncc(C(=O)NCc4ccc(C)cc4)cc3O)CC2)CC1.CC.

What is the InChIKey of ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?

The InChIKey is JLICQWNROZSDJD-YPNPZZBJSA-N. The full InChI is InChI=1S/C31H41N5O3.C2H6/c1-4-25(10-7-24(3)37)22-34-13-11-28(12-14-34)35-15-17-36(18-16-35)30-29(38)19-27(21-32-30)31(39)33-20-26-8-5-23(2)6-9-26;1-2/h4-10,19,21,28,37-38H,3,11-18,20,22H2,1-2H3,(H,33,39);1-2H3/b10-7-,25-4+;.

What are the key properties of ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?

ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 561.77 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-[4-[1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienyl]piperidin-4-yl]piperazin-1-yl]-5-hydroxy-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 143279408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).