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

C45H34N8O10 — CID 171921979

About 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

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 (PubChem CID 171921979) has the molecular formula C45H34N8O10 and a molecular weight of 846.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171921979
• Molecular Formula: C45H34N8O10
• Molecular Weight: 846.81 g/mol
• Exact Mass: 846.24
• IUPAC Name: 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
• SMILES: CC(C)COc1cc(C=O)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)Nc5cccc6c(O)cc(C(=O)Nc7cccc8c(O)cc(C(=O)O)nc78)nc56)c4n3)cccc12
• InChI: InChI=1S/C45H34N8O10/c1-21(2)20-63-37-15-22(19-54)46-41-26(37)10-6-12-28(41)51-43(59)32-17-35(56)24-9-5-14-30(40(24)48-32)53-45(62)52-29-13-4-8-23-34(55)16-31(47-39(23)29)42(58)50-27-11-3-7-25-36(57)18-33(44(60)61)49-38(25)27/h3-19,21H,20H2,1-2H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,60,61)(H2,52,53,62)
• InChIKey: SYHNUJJGJNKEOX-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 275.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	846.81
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)COc1cc(C=O)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)Nc5cccc6c(O)cc(C(=O)Nc7cccc8c(O)cc(C(=O)O)nc78)nc56)c4n3)cccc12.

What is the InChIKey of 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?

The InChIKey is SYHNUJJGJNKEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N8O10/c1-21(2)20-63-37-15-22(19-54)46-41-26(37)10-6-12-28(41)51-43(59)32-17-35(56)24-9-5-14-30(40(24)48-32)53-45(62)52-29-13-4-8-23-34(55)16-31(47-39(23)29)42(58)50-27-11-3-7-25-36(57)18-33(44(60)61)49-38(25)27/h3-19,21H,20H2,1-2H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,60,61)(H2,52,53,62).

What are the key properties of 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?

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 has a molecular weight of 846.81 g/mol, XLogP of 7.69, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171921979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).