3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride

C35H34Cl3N7O4 — CID 45261026

IUPAC3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride
SMILESCc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)Nc5ccncc5)c4)c3Cl)c2n1.Cl
InChIInChI=1S/C35H33Cl2N7O4.ClH/c1-21-17-29(43(2)3)25-9-6-10-30(33(25)40-21)48-20-26-27(36)11-12-28(32(26)37)44(4)31(45)19-39-35(47)42-24-8-5-7-22(18-24)34(46)41-23-13-15-38-16-14-23;/h5-18H,19-20H2,1-4H3,(H,38,41,46)(H2,39,42,47);1H
InChIKeyXKKWDCPHWHAKAP-UHFFFAOYSA-N
MW723.06 g/mol
LogP7.35
Rot. Bonds10

About 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride

3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride (PubChem CID 45261026) has the molecular formula C35H34Cl3N7O4 and a molecular weight of 723.06 g/mol. Its IUPAC name is 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride
PubChem CID45261026
Molecular FormulaC35H34Cl3N7O4
Molecular Weight723.06 g/mol
Exact Mass721.17
IUPAC Name3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride
SMILESCc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)Nc5ccncc5)c4)c3Cl)c2n1.Cl
InChIInChI=1S/C35H33Cl2N7O4.ClH/c1-21-17-29(43(2)3)25-9-6-10-30(33(25)40-21)48-20-26-27(36)11-12-28(32(26)37)44(4)31(45)19-39-35(47)42-24-8-5-7-22(18-24)34(46)41-23-13-15-38-16-14-23;/h5-18H,19-20H2,1-4H3,(H,38,41,46)(H2,39,42,47);1H
InChIKeyXKKWDCPHWHAKAP-UHFFFAOYSA-N
XLogP7.35
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.06
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride?
The IUPAC name of 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride (CID 45261026) is 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride?
The canonical SMILES for 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride is Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)Nc5ccncc5)c4)c3Cl)c2n1.Cl.
What is the InChIKey of 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride?
The InChIKey is XKKWDCPHWHAKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N7O4.ClH/c1-21-17-29(43(2)3)25-9-6-10-30(33(25)40-21)48-20-26-27(36)11-12-28(32(26)37)44(4)31(45)19-39-35(47)42-24-8-5-7-22(18-24)34(46)41-23-13-15-38-16-14-23;/h5-18H,19-20H2,1-4H3,(H,38,41,46)(H2,39,42,47);1H.
What are the key properties of 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride?
3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride has a molecular weight of 723.06 g/mol, XLogP of 7.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 45261026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).