(2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate

C44H37Cl2N5O6 — CID 67736142

IUPAC(2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate
SMILESCC(=O)N(Cc1ccccn1)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(C(O)(C(=O)Oc3cccc4ccc(C)nc34)c3ccccc3)c2Cl)cc1
InChIInChI=1S/C44H37Cl2N5O6/c1-28-15-19-31-10-9-14-37(42(31)49-28)57-43(55)44(56,32-11-5-4-6-12-32)40-35(45)22-23-36(41(40)46)50(3)39(54)26-48-38(53)24-18-30-16-20-34(21-17-30)51(29(2)52)27-33-13-7-8-25-47-33/h4-25,56H,26-27H2,1-3H3,(H,48,53)/b24-18+
InChIKeyVGRCEJRQVWULON-HKOYGPOVSA-N
MW802.72 g/mol
LogP7.43
Rot. Bonds12

About (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate

(2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate (PubChem CID 67736142) has the molecular formula C44H37Cl2N5O6 and a molecular weight of 802.72 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate
PubChem CID67736142
Molecular FormulaC44H37Cl2N5O6
Molecular Weight802.72 g/mol
Exact Mass801.21
IUPAC Name(2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate
SMILESCC(=O)N(Cc1ccccn1)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(C(O)(C(=O)Oc3cccc4ccc(C)nc34)c3ccccc3)c2Cl)cc1
InChIInChI=1S/C44H37Cl2N5O6/c1-28-15-19-31-10-9-14-37(42(31)49-28)57-43(55)44(56,32-11-5-4-6-12-32)40-35(45)22-23-36(41(40)46)50(3)39(54)26-48-38(53)24-18-30-16-20-34(21-17-30)51(29(2)52)27-33-13-7-8-25-47-33/h4-25,56H,26-27H2,1-3H3,(H,48,53)/b24-18+
InChIKeyVGRCEJRQVWULON-HKOYGPOVSA-N
XLogP7.43
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.72
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate (CID 67736142) is (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate is CC(=O)N(Cc1ccccn1)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(C(O)(C(=O)Oc3cccc4ccc(C)nc34)c3ccccc3)c2Cl)cc1.
What is the InChIKey of (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate?
The InChIKey is VGRCEJRQVWULON-HKOYGPOVSA-N. The full InChI is InChI=1S/C44H37Cl2N5O6/c1-28-15-19-31-10-9-14-37(42(31)49-28)57-43(55)44(56,32-11-5-4-6-12-32)40-35(45)22-23-36(41(40)46)50(3)39(54)26-48-38(53)24-18-30-16-20-34(21-17-30)51(29(2)52)27-33-13-7-8-25-47-33/h4-25,56H,26-27H2,1-3H3,(H,48,53)/b24-18+.
What are the key properties of (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate?
(2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 802.72 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 2-[3-[[2-[[(E)-3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 67736142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).