5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide

C38H30Cl2N6O4 — CID 54112775

IUPAC5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)Nc5nccc6ccccc56)nc4)c3Cl)c2n1
InChIInChI=1S/C38H30Cl2N6O4/c1-23-10-13-26-7-5-9-32(36(26)44-23)50-22-28-29(39)14-16-31(35(28)40)46(2)34(48)21-43-33(47)17-12-24-11-15-30(42-20-24)38(49)45-37-27-8-4-3-6-25(27)18-19-41-37/h3-20H,21-22H2,1-2H3,(H,43,47)(H,41,45,49)
InChIKeyNIGDVRIBLFTFLV-UHFFFAOYSA-N
MW705.60 g/mol
LogP7.42
Rot. Bonds10

About 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide

5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide (PubChem CID 54112775) has the molecular formula C38H30Cl2N6O4 and a molecular weight of 705.60 g/mol. Its IUPAC name is 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide
PubChem CID54112775
Molecular FormulaC38H30Cl2N6O4
Molecular Weight705.60 g/mol
Exact Mass704.17
IUPAC Name5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)Nc5nccc6ccccc56)nc4)c3Cl)c2n1
InChIInChI=1S/C38H30Cl2N6O4/c1-23-10-13-26-7-5-9-32(36(26)44-23)50-22-28-29(39)14-16-31(35(28)40)46(2)34(48)21-43-33(47)17-12-24-11-15-30(42-20-24)38(49)45-37-27-8-4-3-6-25(27)18-19-41-37/h3-20H,21-22H2,1-2H3,(H,43,47)(H,41,45,49)
InChIKeyNIGDVRIBLFTFLV-UHFFFAOYSA-N
XLogP7.42
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.60
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide (CID 54112775) is 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)Nc5nccc6ccccc56)nc4)c3Cl)c2n1.
What is the InChIKey of 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide?
The InChIKey is NIGDVRIBLFTFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30Cl2N6O4/c1-23-10-13-26-7-5-9-32(36(26)44-23)50-22-28-29(39)14-16-31(35(28)40)46(2)34(48)21-43-33(47)17-12-24-11-15-30(42-20-24)38(49)45-37-27-8-4-3-6-25(27)18-19-41-37/h3-20H,21-22H2,1-2H3,(H,43,47)(H,41,45,49).
What are the key properties of 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide?
5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide has a molecular weight of 705.60 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-isoquinolin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 54112775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).