N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride

C23H28Cl3N5O2 — CID 3064100

IUPACN-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride
SMILESCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CNC(=O)N1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C23H26ClN5O2.2ClH/c1-28-9-11-29(12-10-28)23(30)26-15-16-13-18(4-6-22(16)31-2)27-20-7-8-25-21-14-17(24)3-5-19(20)21;;/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,27)(H,26,30);2*1H
InChIKeyXSSNKUKGETXNNJ-UHFFFAOYSA-N
MW512.87 g/mol
LogP4.94
Rot. Bonds5

About N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride

N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride (PubChem CID 3064100) has the molecular formula C23H28Cl3N5O2 and a molecular weight of 512.87 g/mol. Its IUPAC name is N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride
PubChem CID3064100
Molecular FormulaC23H28Cl3N5O2
Molecular Weight512.87 g/mol
Exact Mass511.13
IUPAC NameN-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride
SMILESCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CNC(=O)N1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C23H26ClN5O2.2ClH/c1-28-9-11-29(12-10-28)23(30)26-15-16-13-18(4-6-22(16)31-2)27-20-7-8-25-21-14-17(24)3-5-19(20)21;;/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,27)(H,26,30);2*1H
InChIKeyXSSNKUKGETXNNJ-UHFFFAOYSA-N
XLogP4.94
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.87
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride with MolForge

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Related Compounds

7-chloro-N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572763
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
CID 3061378
3-[(7-chloroquinolin-4-yl)amino]-5-(4-methylpiperazin-1-yl)phenol
CID 53250970
4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
4-(5-chloro-2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108091
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
[5-[(7-chloroquinolin-4-yl)amino]-2-morpholin-4-ylphenyl]methanol;hydrochloride
CID 67247174
2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
CID 51071988
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 146123480
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 21314856
N-(3-chloro-4-methoxyphenyl)-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]quinolin-4-amine
CID 155560034

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride?
The IUPAC name of N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride (CID 3064100) is N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride is COc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CNC(=O)N1CCN(C)CC1.Cl.Cl.
What is the InChIKey of N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride?
The InChIKey is XSSNKUKGETXNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2.2ClH/c1-28-9-11-29(12-10-28)23(30)26-15-16-13-18(4-6-22(16)31-2)27-20-7-8-25-21-14-17(24)3-5-19(20)21;;/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,27)(H,26,30);2*1H.
What are the key properties of N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride?
N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride has a molecular weight of 512.87 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 3064100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).