8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid

C47H37N9O12 — CID 171921970

IUPAC8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
SMILESCC(C)COc1cc(C(=O)Nc2cccc3c(O)cc(C(=O)Nc4cccc5c(O)cc(C(=O)Nc6cccc7c(OCC(=O)O)cc(C(=O)O)nc67)nc45)nc23)nc2c(NC(N)=O)cccc12
InChIInChI=1S/C47H37N9O12/c1-21(2)19-67-36-17-32(51-42-24(36)10-6-14-29(42)56-47(48)66)45(63)54-27-12-4-8-23-34(57)15-30(49-40(23)27)43(61)53-26-11-3-7-22-35(58)16-31(50-39(22)26)44(62)55-28-13-5-9-25-37(68-20-38(59)60)18-33(46(64)65)52-41(25)28/h3-18,21H,19-20H2,1-2H3,(H,49,57)(H,50,58)(H,53,61)(H,54,63)(H,55,62)(H,59,60)(H,64,65)(H3,48,56,66)
InChIKeySHADXFACJBOXCJ-UHFFFAOYSA-N
MW919.86 g/mol
LogP6.73
Rot. Bonds14

About 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid

8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid (PubChem CID 171921970) has the molecular formula C47H37N9O12 and a molecular weight of 919.86 g/mol. Its IUPAC name is 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
PubChem CID171921970
Molecular FormulaC47H37N9O12
Molecular Weight919.86 g/mol
Exact Mass919.26
IUPAC Name8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
SMILESCC(C)COc1cc(C(=O)Nc2cccc3c(O)cc(C(=O)Nc4cccc5c(O)cc(C(=O)Nc6cccc7c(OCC(=O)O)cc(C(=O)O)nc67)nc45)nc23)nc2c(NC(N)=O)cccc12
InChIInChI=1S/C47H37N9O12/c1-21(2)19-67-36-17-32(51-42-24(36)10-6-14-29(42)56-47(48)66)45(63)54-27-12-4-8-23-34(57)15-30(49-40(23)27)43(61)53-26-11-3-7-22-35(58)16-31(50-39(22)26)44(62)55-28-13-5-9-25-37(68-20-38(59)60)18-33(46(64)65)52-41(25)28/h3-18,21H,19-20H2,1-2H3,(H,49,57)(H,50,58)(H,53,61)(H,54,63)(H,55,62)(H,59,60)(H,64,65)(H3,48,56,66)
InChIKeySHADXFACJBOXCJ-UHFFFAOYSA-N
XLogP6.73
TPSA327.50 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500919.86
LogP ≤ 56.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid with MolForge

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Related Compounds

4-Ethoxy-8-[[4-hydroxy-8-[[4-hydroxy-8-[[4-(2-methylpropoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 71741441
2-[2-[[4-Butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid
CID 171347416
8-({[4-(3-Aminopropoxy)-8-({[4-Hydroxy-8-({[4-(2-Methylpropoxy)-8-({[4-(3-{[(4-Sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-Yl]carbonyl}amino)quinolin-2-Yl]carbonyl}amino)quinolin-2-Yl]carbonyl}amino)-4-(Carboxymethoxy)quinoline-2-Carboxylic Acid
CID 71741442
4-(3-Aminopropoxy)-8-({[4-(3-Aminopropoxy)-8-({[4-(3-Aminopropoxy)-8-({[4-(3-Aminopropoxy)-8-Nitroquinolin-2-Yl]carbonyl}amino)quinolin-2-Yl]carbonyl}amino)quinolin-2-Yl]carbonyl}amino)quinoline-2-Carboxylic Acid
CID 101440415
8-Azanyl-4-(2-Hydroxy-2-Oxoethyloxy)quinoline-2-Carboxylic Acid
CID 124219461
4-(3-Aminopropoxy)-8-[[[4-(3-aminopropoxy)-8-[[[4-(3-aminopropoxy)-8-[[[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]-hydroxymethylidene]amino]quinolin-2-yl]-hydroxymethylidene]amino]quinolin-2-yl]-hydroxymethylidene]amino]quinoline-2-carboxylic acid
CID 136901841
8-[[8-[[[8-[[8-[[[(2R)-2-[2-[[8-[[8-[[[8-[[8-[[(2-hydroxyacetyl)amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]phenoxy]propanoyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carboxylic acid
CID 168429805
8-[[8-[[[8-[[8-[[[(2R)-2-[2-[[8-[[8-[[[8-[[8-[(2-aminobutanoylamino)methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]phenoxy]propanoyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carboxylic acid
CID 169408426
8-[[8-[[[8-[[8-[[[(2R)-2-[2-[[8-[[8-[[[8-[[8-[[[(2R)-2-aminobutanoyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]phenoxy]propanoyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]methyl]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carboxylic acid
CID 169408427
4-(Carboxymethoxy)-8-[[4-hydroxy-8-[[8-[[4-(2-methylpropoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-propoxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 171921969
8-[[8-[[8-[[8-(Carbamoylamino)-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carboxylic acid
CID 171921971
4-(Carboxymethoxy)-8-[[4-hydroxy-8-[[4-propoxy-8-[[4-propoxy-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 171921972

Frequently Asked Questions

What is the IUPAC name of 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?
The IUPAC name of 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid (CID 171921970) is 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?
The canonical SMILES for 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid is CC(C)COc1cc(C(=O)Nc2cccc3c(O)cc(C(=O)Nc4cccc5c(O)cc(C(=O)Nc6cccc7c(OCC(=O)O)cc(C(=O)O)nc67)nc45)nc23)nc2c(NC(N)=O)cccc12.
What is the InChIKey of 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?
The InChIKey is SHADXFACJBOXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N9O12/c1-21(2)19-67-36-17-32(51-42-24(36)10-6-14-29(42)56-47(48)66)45(63)54-27-12-4-8-23-34(57)15-30(49-40(23)27)43(61)53-26-11-3-7-22-35(58)16-31(50-39(22)26)44(62)55-28-13-5-9-25-37(68-20-38(59)60)18-33(46(64)65)52-41(25)28/h3-18,21H,19-20H2,1-2H3,(H,49,57)(H,50,58)(H,53,61)(H,54,63)(H,55,62)(H,59,60)(H,64,65)(H3,48,56,66).
What are the key properties of 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?
8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid has a molecular weight of 919.86 g/mol, XLogP of 6.73, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[8-[[8-[[8-(carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 171921970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).