ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate

C28H34ClN7O3 — CID 126210907

IUPACethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=N\N(C)c3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)ccc1Cl
InChIInChI=1S/C28H34ClN7O3/c1-3-38-25(37)22-18-20(10-12-23(22)29)24-13-11-21(39-24)19-30-34(2)26-31-27(35-14-6-4-7-15-35)33-28(32-26)36-16-8-5-9-17-36/h10-13,18-19H,3-9,14-17H2,1-2H3/b30-19-
InChIKeyJKDPPTMMJJQSNJ-FSGOGVSDSA-N
MW552.08 g/mol
LogP5.41
Rot. Bonds8

About ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126210907) has the molecular formula C28H34ClN7O3 and a molecular weight of 552.08 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126210907
Molecular FormulaC28H34ClN7O3
Molecular Weight552.08 g/mol
Exact Mass551.24
IUPAC Nameethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=N\N(C)c3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)ccc1Cl
InChIInChI=1S/C28H34ClN7O3/c1-3-38-25(37)22-18-20(10-12-23(22)29)24-13-11-21(39-24)19-30-34(2)26-31-27(35-14-6-4-7-15-35)33-28(32-26)36-16-8-5-9-17-36/h10-13,18-19H,3-9,14-17H2,1-2H3/b30-19-
InChIKeyJKDPPTMMJJQSNJ-FSGOGVSDSA-N
XLogP5.41
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate (CID 126210907) is ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cc(-c2ccc(/C=N\N(C)c3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is JKDPPTMMJJQSNJ-FSGOGVSDSA-N. The full InChI is InChI=1S/C28H34ClN7O3/c1-3-38-25(37)22-18-20(10-12-23(22)29)24-13-11-21(39-24)19-30-34(2)26-31-27(35-14-6-4-7-15-35)33-28(32-26)36-16-8-5-9-17-36/h10-13,18-19H,3-9,14-17H2,1-2H3/b30-19-.
What are the key properties of ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 552.08 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126210907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).