5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide

C39H37Cl2N7O5 — CID 54128138

IUPAC5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide
SMILESCc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)N(C)c5ccccn5)nc4)c3Cl)c2n1
InChIInChI=1S/C39H37Cl2N7O5/c1-25-21-32(48-17-19-52-20-18-48)27-7-6-8-33(38(27)45-25)53-24-28-29(40)12-14-31(37(28)41)46(2)36(50)23-44-35(49)15-11-26-10-13-30(43-22-26)39(51)47(3)34-9-4-5-16-42-34/h4-16,21-22H,17-20,23-24H2,1-3H3,(H,44,49)
InChIKeyNSKSTVIJVNEFQV-UHFFFAOYSA-N
MW754.68 g/mol
LogP6.12
Rot. Bonds11

About 5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide

5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide (PubChem CID 54128138) has the molecular formula C39H37Cl2N7O5 and a molecular weight of 754.68 g/mol. Its IUPAC name is 5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide
PubChem CID54128138
Molecular FormulaC39H37Cl2N7O5
Molecular Weight754.68 g/mol
Exact Mass753.22
IUPAC Name5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide
SMILESCc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)N(C)c5ccccn5)nc4)c3Cl)c2n1
InChIInChI=1S/C39H37Cl2N7O5/c1-25-21-32(48-17-19-52-20-18-48)27-7-6-8-33(38(27)45-25)53-24-28-29(40)12-14-31(37(28)41)46(2)36(50)23-44-35(49)15-11-26-10-13-30(43-22-26)39(51)47(3)34-9-4-5-16-42-34/h4-16,21-22H,17-20,23-24H2,1-3H3,(H,44,49)
InChIKeyNSKSTVIJVNEFQV-UHFFFAOYSA-N
XLogP6.12
TPSA130.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.68
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[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-methyl-N-pyridin-2-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-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methyl-N-pyridin-2-ylpyridine-2-carboxamide?
The IUPAC name of 5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide (CID 54128138) is 5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide?
The canonical SMILES for 5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide is Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)N(C)c5ccccn5)nc4)c3Cl)c2n1.
What is the InChIKey of 5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide?
The InChIKey is NSKSTVIJVNEFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37Cl2N7O5/c1-25-21-32(48-17-19-52-20-18-48)27-7-6-8-33(38(27)45-25)53-24-28-29(40)12-14-31(37(28)41)46(2)36(50)23-44-35(49)15-11-26-10-13-30(43-22-26)39(51)47(3)34-9-4-5-16-42-34/h4-16,21-22H,17-20,23-24H2,1-3H3,(H,44,49).
What are the key properties of 5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide?
5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide has a molecular weight of 754.68 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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-methyl-N-pyridin-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 54128138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).