3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid

C34H39N5O7 — CID 59827340

IUPAC3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid
SMILESCc1ccc(N2CCC(N3CCN(c4cc(OC5OC(C(=O)O)C(O)C(O)C5O)cc5cccnc45)CC3)CC2)c2ncccc12
InChIInChI=1S/C34H39N5O7/c1-20-6-7-25(28-24(20)5-3-11-36-28)38-12-8-22(9-13-38)37-14-16-39(17-15-37)26-19-23(18-21-4-2-10-35-27(21)26)45-34-31(42)29(40)30(41)32(46-34)33(43)44/h2-7,10-11,18-19,22,29-32,34,40-42H,8-9,12-17H2,1H3,(H,43,44)
InChIKeyYYUBCZYYZPKVCU-UHFFFAOYSA-N
MW629.71 g/mol
LogP2.15
Rot. Bonds6

About 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid (PubChem CID 59827340) has the molecular formula C34H39N5O7 and a molecular weight of 629.71 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid
PubChem CID59827340
Molecular FormulaC34H39N5O7
Molecular Weight629.71 g/mol
Exact Mass629.28
IUPAC Name3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid
SMILESCc1ccc(N2CCC(N3CCN(c4cc(OC5OC(C(=O)O)C(O)C(O)C5O)cc5cccnc45)CC3)CC2)c2ncccc12
InChIInChI=1S/C34H39N5O7/c1-20-6-7-25(28-24(20)5-3-11-36-28)38-12-8-22(9-13-38)37-14-16-39(17-15-37)26-19-23(18-21-4-2-10-35-27(21)26)45-34-31(42)29(40)30(41)32(46-34)33(43)44/h2-7,10-11,18-19,22,29-32,34,40-42H,8-9,12-17H2,1H3,(H,43,44)
InChIKeyYYUBCZYYZPKVCU-UHFFFAOYSA-N
XLogP2.15
TPSA151.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinoline
CID 59827333
6-[5-fluoro-8-[4-[4-(6-methoxy-2-oxo-1H-quinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinolin-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 25028169
[8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate
CID 25028617
bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline
CID 86610297
6-(5,7-dibromoquinolin-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115063
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
CID 87686038
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
(2S,3S,4S,5R,6S)-6-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982
8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline
CID 143686547
8-[4-[4-(1-benzothiophen-3-ylmethyl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
CID 163826186
8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-5-methylidenequinolin-6-one
CID 59827335
(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90998603

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid (CID 59827340) is 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid is Cc1ccc(N2CCC(N3CCN(c4cc(OC5OC(C(=O)O)C(O)C(O)C5O)cc5cccnc45)CC3)CC2)c2ncccc12.
What is the InChIKey of 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid?
The InChIKey is YYUBCZYYZPKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O7/c1-20-6-7-25(28-24(20)5-3-11-36-28)38-12-8-22(9-13-38)37-14-16-39(17-15-37)26-19-23(18-21-4-2-10-35-27(21)26)45-34-31(42)29(40)30(41)32(46-34)33(43)44/h2-7,10-11,18-19,22,29-32,34,40-42H,8-9,12-17H2,1H3,(H,43,44).
What are the key properties of 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid has a molecular weight of 629.71 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 59827340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).