4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide

C36H33Cl2N5O4 — CID 19603204

IUPAC4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CCc4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1
InChIInChI=1S/C36H33Cl2N5O4/c1-23-9-13-25-6-5-8-31(35(25)42-23)47-22-28-29(37)16-17-30(34(28)38)43(2)33(45)21-40-32(44)18-12-24-10-14-26(15-11-24)36(46)41-20-27-7-3-4-19-39-27/h3-11,13-17,19H,12,18,20-22H2,1-2H3,(H,40,44)(H,41,46)
InChIKeyICUDSOYNQAMGER-UHFFFAOYSA-N
MW670.60 g/mol
LogP6.47
Rot. Bonds12

About 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide

4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 19603204) has the molecular formula C36H33Cl2N5O4 and a molecular weight of 670.60 g/mol. Its IUPAC name is 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID19603204
Molecular FormulaC36H33Cl2N5O4
Molecular Weight670.60 g/mol
Exact Mass669.19
IUPAC Name4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CCc4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1
InChIInChI=1S/C36H33Cl2N5O4/c1-23-9-13-25-6-5-8-31(35(25)42-23)47-22-28-29(37)16-17-30(34(28)38)43(2)33(45)21-40-32(44)18-12-24-10-14-26(15-11-24)36(46)41-20-27-7-3-4-19-39-27/h3-11,13-17,19H,12,18,20-22H2,1-2H3,(H,40,44)(H,41,46)
InChIKeyICUDSOYNQAMGER-UHFFFAOYSA-N
XLogP6.47
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.60
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide (CID 19603204) is 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CCc4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1.
What is the InChIKey of 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is ICUDSOYNQAMGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2N5O4/c1-23-9-13-25-6-5-8-31(35(25)42-23)47-22-28-29(37)16-17-30(34(28)38)43(2)33(45)21-40-32(44)18-12-24-10-14-26(15-11-24)36(46)41-20-27-7-3-4-19-39-27/h3-11,13-17,19H,12,18,20-22H2,1-2H3,(H,40,44)(H,41,46).
What are the key properties of 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?
4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 670.60 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 19603204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).