2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one

C57H64Cl2N8O7 — CID 175280451

IUPAC2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C(CN(C)C)C(=O)C(CN(C)C)N5CCN(c6c(C(=O)C7CC7)cnc7ccc(-c8cc(Cl)c(O)c(OC)c8)cc67)CC5)CC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C57H64Cl2N8O7/c1-62(2)31-47(64-15-19-66(20-16-64)51-39-23-35(37-25-43(58)55(70)49(27-37)73-5)11-13-45(39)60-29-41(51)53(68)33-7-8-33)57(72)48(32-63(3)4)65-17-21-67(22-18-65)52-40-24-36(38-26-44(59)56(71)50(28-38)74-6)12-14-46(40)61-30-42(52)54(69)34-9-10-34/h11-14,23-30,33-34,47-48,70-71H,7-10,15-22,31-32H2,1-6H3
InChIKeySWIGTVZXIWGHIS-UHFFFAOYSA-N
MW1044.09 g/mol
LogP8.41
Rot. Bonds18

About 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one

2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one (PubChem CID 175280451) has the molecular formula C57H64Cl2N8O7 and a molecular weight of 1044.09 g/mol. Its IUPAC name is 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
PubChem CID175280451
Molecular FormulaC57H64Cl2N8O7
Molecular Weight1044.09 g/mol
Exact Mass1042.43
IUPAC Name2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C(CN(C)C)C(=O)C(CN(C)C)N5CCN(c6c(C(=O)C7CC7)cnc7ccc(-c8cc(Cl)c(O)c(OC)c8)cc67)CC5)CC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C57H64Cl2N8O7/c1-62(2)31-47(64-15-19-66(20-16-64)51-39-23-35(37-25-43(58)55(70)49(27-37)73-5)11-13-45(39)60-29-41(51)53(68)33-7-8-33)57(72)48(32-63(3)4)65-17-21-67(22-18-65)52-40-24-36(38-26-44(59)56(71)50(28-38)74-6)12-14-46(40)61-30-42(52)54(69)34-9-10-34/h11-14,23-30,33-34,47-48,70-71H,7-10,15-22,31-32H2,1-6H3
InChIKeySWIGTVZXIWGHIS-UHFFFAOYSA-N
XLogP8.41
TPSA155.35 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.09
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one with MolForge

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Related Compounds

1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one
CID 66715306
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715804
1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone
CID 123216616
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
CID 162337375
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one
CID 86692935
[6-(3-chloro-4-hydroxyphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone
CID 66715921
2-chloro-6-methoxy-4-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]phenol
CID 174683063
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 87121168
2,4-bis[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-3-yl]pentan-3-one
CID 175278654
tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 86692945
3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde
CID 118671351
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
CID 163841876

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?
The IUPAC name of 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one (CID 175280451) is 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?
The canonical SMILES for 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one is COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C(CN(C)C)C(=O)C(CN(C)C)N5CCN(c6c(C(=O)C7CC7)cnc7ccc(-c8cc(Cl)c(O)c(OC)c8)cc67)CC5)CC4)c3c2)cc(Cl)c1O.
What is the InChIKey of 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?
The InChIKey is SWIGTVZXIWGHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64Cl2N8O7/c1-62(2)31-47(64-15-19-66(20-16-64)51-39-23-35(37-25-43(58)55(70)49(27-37)73-5)11-13-45(39)60-29-41(51)53(68)33-7-8-33)57(72)48(32-63(3)4)65-17-21-67(22-18-65)52-40-24-36(38-26-44(59)56(71)50(28-38)74-6)12-14-46(40)61-30-42(52)54(69)34-9-10-34/h11-14,23-30,33-34,47-48,70-71H,7-10,15-22,31-32H2,1-6H3.
What are the key properties of 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?
2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one has a molecular weight of 1044.09 g/mol, XLogP of 8.41, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one is sourced from PubChem (CID 175280451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).