N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride

C27H27Cl4N5O3 — CID 67633222

IUPACN-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride
SMILESCc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)NCc2cccnc2)c1Cl.Cl.Cl
InChIInChI=1S/C27H25Cl2N5O3.2ClH/c1-17-24(12-19-7-3-4-8-22(19)33-17)37-16-20-21(28)9-10-23(26(20)29)34(2)25(35)15-32-27(36)31-14-18-6-5-11-30-13-18;;/h3-13H,14-16H2,1-2H3,(H2,31,32,36);2*1H
InChIKeySAOVUYPKDSSWRN-UHFFFAOYSA-N
MW611.36 g/mol
LogP6.13
Rot. Bonds8

About N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride

N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride (PubChem CID 67633222) has the molecular formula C27H27Cl4N5O3 and a molecular weight of 611.36 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride
PubChem CID67633222
Molecular FormulaC27H27Cl4N5O3
Molecular Weight611.36 g/mol
Exact Mass609.09
IUPAC NameN-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride
SMILESCc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)NCc2cccnc2)c1Cl.Cl.Cl
InChIInChI=1S/C27H25Cl2N5O3.2ClH/c1-17-24(12-19-7-3-4-8-22(19)33-17)37-16-20-21(28)9-10-23(26(20)29)34(2)25(35)15-32-27(36)31-14-18-6-5-11-30-13-18;;/h3-13H,14-16H2,1-2H3,(H2,31,32,36);2*1H
InChIKeySAOVUYPKDSSWRN-UHFFFAOYSA-N
XLogP6.13
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.36
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 67701585
N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide
CID 19710631
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide
CID 67596340
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylcarbamoylamino)acetamide;dihydrochloride
CID 22112918
N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-2-pyridin-3-ylacetamide
CID 54301858
N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride
CID 18923686
3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18923552
(E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride
CID 18923662
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-2-ylcarbamoylamino)acetamide
CID 22113049
N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide
CID 54021492
(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride
CID 18923414
N-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoyl]benzamide
CID 10579723

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride?
The IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride (CID 67633222) is N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride.
What is the SMILES notation for N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride?
The canonical SMILES for N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride is Cc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)NCc2cccnc2)c1Cl.Cl.Cl.
What is the InChIKey of N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride?
The InChIKey is SAOVUYPKDSSWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5O3.2ClH/c1-17-24(12-19-7-3-4-8-22(19)33-17)37-16-20-21(28)9-10-23(26(20)29)34(2)25(35)15-32-27(36)31-14-18-6-5-11-30-13-18;;/h3-13H,14-16H2,1-2H3,(H2,31,32,36);2*1H.
What are the key properties of N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride?
N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride has a molecular weight of 611.36 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride is sourced from PubChem (CID 67633222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).