3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide

C28H39Cl2N7O3 — CID 143280973

IUPAC3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide
SMILESC=C/C(=C\C=C(/C)Cl)CN1CCC(N2CCN(c3nc(N)c(C(=O)NC4CCOC4=O)nc3Cl)CC2CC)CC1
InChIInChI=1S/C28H39Cl2N7O3/c1-4-19(7-6-18(3)29)16-35-11-8-21(9-12-35)37-14-13-36(17-20(37)5-2)26-24(30)33-23(25(31)34-26)27(38)32-22-10-15-40-28(22)39/h4,6-7,20-22H,1,5,8-17H2,2-3H3,(H2,31,34)(H,32,38)/b18-6+,19-7+
InChIKeyCRIPESKKGBACLK-JRGWAENISA-N
MW592.57 g/mol
LogP3.38
Rot. Bonds9

About 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide (PubChem CID 143280973) has the molecular formula C28H39Cl2N7O3 and a molecular weight of 592.57 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide
PubChem CID143280973
Molecular FormulaC28H39Cl2N7O3
Molecular Weight592.57 g/mol
Exact Mass591.25
IUPAC Name3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide
SMILESC=C/C(=C\C=C(/C)Cl)CN1CCC(N2CCN(c3nc(N)c(C(=O)NC4CCOC4=O)nc3Cl)CC2CC)CC1
InChIInChI=1S/C28H39Cl2N7O3/c1-4-19(7-6-18(3)29)16-35-11-8-21(9-12-35)37-14-13-36(17-20(37)5-2)26-24(30)33-23(25(31)34-26)27(38)32-22-10-15-40-28(22)39/h4,6-7,20-22H,1,5,8-17H2,2-3H3,(H2,31,34)(H,32,38)/b18-6+,19-7+
InChIKeyCRIPESKKGBACLK-JRGWAENISA-N
XLogP3.38
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide (CID 143280973) is 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide is C=C/C(=C\C=C(/C)Cl)CN1CCC(N2CCN(c3nc(N)c(C(=O)NC4CCOC4=O)nc3Cl)CC2CC)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide?
The InChIKey is CRIPESKKGBACLK-JRGWAENISA-N. The full InChI is InChI=1S/C28H39Cl2N7O3/c1-4-19(7-6-18(3)29)16-35-11-8-21(9-12-35)37-14-13-36(17-20(37)5-2)26-24(30)33-23(25(31)34-26)27(38)32-22-10-15-40-28(22)39/h4,6-7,20-22H,1,5,8-17H2,2-3H3,(H2,31,34)(H,32,38)/b18-6+,19-7+.
What are the key properties of 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide has a molecular weight of 592.57 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[4-[1-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-oxooxolan-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 143280973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).