5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride

C34H35Cl3N6O5 — CID 45261025

IUPAC5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1.Cl
InChIInChI=1S/C34H34Cl2N6O5.ClH/c1-21-17-28(42-13-15-46-16-14-42)23-5-4-6-29(33(23)40-21)47-20-24-25(35)9-11-27(32(24)36)41(3)31(44)19-39-30(43)12-8-22-7-10-26(38-18-22)34(45)37-2;/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,37,45)(H,39,43);1H/b12-8+;
InChIKeySBBJSXMXLMTHTQ-MXZHIVQLSA-N
MW714.05 g/mol
LogP5.23
Rot. Bonds10

About 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride

5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride (PubChem CID 45261025) has the molecular formula C34H35Cl3N6O5 and a molecular weight of 714.05 g/mol. Its IUPAC name is 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride
PubChem CID45261025
Molecular FormulaC34H35Cl3N6O5
Molecular Weight714.05 g/mol
Exact Mass712.17
IUPAC Name5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1.Cl
InChIInChI=1S/C34H34Cl2N6O5.ClH/c1-21-17-28(42-13-15-46-16-14-42)23-5-4-6-29(33(23)40-21)47-20-24-25(35)9-11-27(32(24)36)41(3)31(44)19-39-30(43)12-8-22-7-10-26(38-18-22)34(45)37-2;/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,37,45)(H,39,43);1H/b12-8+;
InChIKeySBBJSXMXLMTHTQ-MXZHIVQLSA-N
XLogP5.23
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.05
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride?
The IUPAC name of 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride (CID 45261025) is 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1.Cl.
What is the InChIKey of 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride?
The InChIKey is SBBJSXMXLMTHTQ-MXZHIVQLSA-N. The full InChI is InChI=1S/C34H34Cl2N6O5.ClH/c1-21-17-28(42-13-15-46-16-14-42)23-5-4-6-29(33(23)40-21)47-20-24-25(35)9-11-27(32(24)36)41(3)31(44)19-39-30(43)12-8-22-7-10-26(38-18-22)34(45)37-2;/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,37,45)(H,39,43);1H/b12-8+;.
What are the key properties of 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride?
5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride has a molecular weight of 714.05 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45261025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).