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

C52H52N12O11 — CID 136901841

IUPAC4-(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
SMILESNCCCOc1cc(C(=O)O)nc2c(/N=C(\O)c3cc(OCCCN)c4cccc(/N=C(\O)c5cc(OCCCN)c6cccc(/N=C(\O)c7cc(OCCCN)c8cccc([N+](=O)[O-])c8n7)c6n5)c4n3)cccc12
InChIInChI=1S/C52H52N12O11/c53-17-5-21-72-41-25-36(57-46-30(41)10-2-14-34(46)62-51(67)38-27-43(74-23-7-19-55)32-12-4-16-40(64(70)71)48(32)59-38)49(65)61-33-13-1-9-29-42(73-22-6-18-54)26-37(58-45(29)33)50(66)63-35-15-3-11-31-44(75-24-8-20-56)28-39(52(68)69)60-47(31)35/h1-4,9-16,25-28H,5-8,17-24,53-56H2,(H,61,65)(H,62,67)(H,63,66)(H,68,69)
InChIKeyPDPDTUNURBJNEI-UHFFFAOYSA-N
MW1021.06 g/mol
LogP7.31
Rot. Bonds24

About 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

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 (PubChem CID 136901841) has the molecular formula C52H52N12O11 and a molecular weight of 1021.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID136901841
Molecular FormulaC52H52N12O11
Molecular Weight1021.06 g/mol
Exact Mass1020.39
IUPAC Name4-(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
SMILESNCCCOc1cc(C(=O)O)nc2c(/N=C(\O)c3cc(OCCCN)c4cccc(/N=C(\O)c5cc(OCCCN)c6cccc(/N=C(\O)c7cc(OCCCN)c8cccc([N+](=O)[O-])c8n7)c6n5)c4n3)cccc12
InChIInChI=1S/C52H52N12O11/c53-17-5-21-72-41-25-36(57-46-30(41)10-2-14-34(46)62-51(67)38-27-43(74-23-7-19-55)32-12-4-16-40(64(70)71)48(32)59-38)49(65)61-33-13-1-9-29-42(73-22-6-18-54)26-37(58-45(29)33)50(66)63-35-15-3-11-31-44(75-24-8-20-56)28-39(52(68)69)60-47(31)35/h1-4,9-16,25-28H,5-8,17-24,53-56H2,(H,61,65)(H,62,67)(H,63,66)(H,68,69)
InChIKeyPDPDTUNURBJNEI-UHFFFAOYSA-N
XLogP7.31
TPSA370.77 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.06
LogP ≤ 57.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
Methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate
CID 11974138
8-Azanyl-4-(3-Azanylpropoxy)quinoline-2-Carboxylic Acid
CID 102322894
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
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-hydroxy-8-[[8-[[2-(2-hydroxyethoxy)acetyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 171921973
8-[[8-[[8-[[8-Acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carboxylic acid
CID 171921974
8-[[8-[[2-[[2-Formyl-4-(2-methylpropoxy)quinolin-8-yl]carbamoyl]-4-hydroxyquinolin-8-yl]carbamoylamino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carboxylic acid
CID 171921979
3-[8-Acetamido-2-[[4-(3-azaniumylpropoxy)-2-[[6-[[4-(3-azaniumylpropoxy)-2-carboxyquinolin-8-yl]carbamoyl]-2-pyridinyl]methylcarbamoyl]quinolin-8-yl]carbamoyl]quinolin-4-yl]oxypropylazanium
CID 172914152
8-[[8-[[8-[[4-(3-Aminopropoxy)-8-[[8-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-(phosphonomethoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-[3-hydroxy-2-(hydroxymethyl)propoxy]quinoline-2-carbonyl]amino]-4-(phosphonomethoxy)quinoline-2-carboxylic acid
CID 178255308
2-Quinolinecarboxylic acid, 4-(2-methylpropoxy)-8-nitro-, methyl ester
CID 12164605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCOc1cc(C(=O)O)nc2c(/N=C(\O)c3cc(OCCCN)c4cccc(/N=C(\O)c5cc(OCCCN)c6cccc(/N=C(\O)c7cc(OCCCN)c8cccc([N+](=O)[O-])c8n7)c6n5)c4n3)cccc12.
What is the InChIKey of 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?
The InChIKey is PDPDTUNURBJNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N12O11/c53-17-5-21-72-41-25-36(57-46-30(41)10-2-14-34(46)62-51(67)38-27-43(74-23-7-19-55)32-12-4-16-40(64(70)71)48(32)59-38)49(65)61-33-13-1-9-29-42(73-22-6-18-54)26-37(58-45(29)33)50(66)63-35-15-3-11-31-44(75-24-8-20-56)28-39(52(68)69)60-47(31)35/h1-4,9-16,25-28H,5-8,17-24,53-56H2,(H,61,65)(H,62,67)(H,63,66)(H,68,69).
What are the key properties of 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?
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 has a molecular weight of 1021.06 g/mol, XLogP of 7.31, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136901841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).