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

C34H30Cl2N6O4 — CID 19603217

IUPAC4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4ccc(C(=O)NCc5ccncc5)cc4)c3Cl)c2n1
InChIInChI=1S/C34H30Cl2N6O4/c1-21-6-7-23-4-3-5-29(32(23)40-21)46-20-26-27(35)12-13-28(31(26)36)42(2)30(43)19-39-34(45)41-25-10-8-24(9-11-25)33(44)38-18-22-14-16-37-17-15-22/h3-17H,18-20H2,1-2H3,(H,38,44)(H2,39,41,45)
InChIKeySOHOROACMZMHFS-UHFFFAOYSA-N
MW657.56 g/mol
LogP6.54
Rot. Bonds10

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

4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 19603217) has the molecular formula C34H30Cl2N6O4 and a molecular weight of 657.56 g/mol. Its IUPAC name is 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID19603217
Molecular FormulaC34H30Cl2N6O4
Molecular Weight657.56 g/mol
Exact Mass656.17
IUPAC Name4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4ccc(C(=O)NCc5ccncc5)cc4)c3Cl)c2n1
InChIInChI=1S/C34H30Cl2N6O4/c1-21-6-7-23-4-3-5-29(32(23)40-21)46-20-26-27(35)12-13-28(31(26)36)42(2)30(43)19-39-34(45)41-25-10-8-24(9-11-25)33(44)38-18-22-14-16-37-17-15-22/h3-17H,18-20H2,1-2H3,(H,38,44)(H2,39,41,45)
InChIKeySOHOROACMZMHFS-UHFFFAOYSA-N
XLogP6.54
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.56
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide (CID 19603217) is 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4ccc(C(=O)NCc5ccncc5)cc4)c3Cl)c2n1.
What is the InChIKey of 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is SOHOROACMZMHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N6O4/c1-21-6-7-23-4-3-5-29(32(23)40-21)46-20-26-27(35)12-13-28(31(26)36)42(2)30(43)19-39-34(45)41-25-10-8-24(9-11-25)33(44)38-18-22-14-16-37-17-15-22/h3-17H,18-20H2,1-2H3,(H,38,44)(H2,39,41,45).
What are the key properties of 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?
4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 657.56 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 19603217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).