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

C48H52N11O9+3 — CID 172914152

IUPAC3-[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
SMILESCC(=O)Nc1cccc2c(OCCC[NH3+])cc(C(=O)Nc3cccc4c(OCCC[NH3+])cc(C(=O)NCc5cccc(C(=O)Nc6cccc7c(OCCC[NH3+])cc(C(=O)O)nc67)n5)nc34)nc12
InChIInChI=1S/C48H49N11O9/c1-27(60)53-32-13-3-10-29-40(67-21-7-18-50)24-37(56-42(29)32)47(63)59-33-14-4-11-30-39(66-20-6-17-49)23-36(55-43(30)33)45(61)52-26-28-9-2-16-35(54-28)46(62)58-34-15-5-12-31-41(68-22-8-19-51)25-38(48(64)65)57-44(31)34/h2-5,9-16,23-25H,6-8,17-22,26,49-51H2,1H3,(H,52,61)(H,53,60)(H,58,62)(H,59,63)(H,64,65)/p+3
InChIKeyJJVQPNMGPQKUHY-UHFFFAOYSA-Q
MW927.01 g/mol
LogP2.85
Rot. Bonds21

About 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

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 (PubChem CID 172914152) has the molecular formula C48H52N11O9+3 and a molecular weight of 927.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID172914152
Molecular FormulaC48H52N11O9+3
Molecular Weight927.01 g/mol
Exact Mass926.39
IUPAC Name3-[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
SMILESCC(=O)Nc1cccc2c(OCCC[NH3+])cc(C(=O)Nc3cccc4c(OCCC[NH3+])cc(C(=O)NCc5cccc(C(=O)Nc6cccc7c(OCCC[NH3+])cc(C(=O)O)nc67)n5)nc34)nc12
InChIInChI=1S/C48H49N11O9/c1-27(60)53-32-13-3-10-29-40(67-21-7-18-50)24-37(56-42(29)32)47(63)59-33-14-4-11-30-39(66-20-6-17-49)23-36(55-43(30)33)45(61)52-26-28-9-2-16-35(54-28)46(62)58-34-15-5-12-31-41(68-22-8-19-51)25-38(48(64)65)57-44(31)34/h2-5,9-16,23-25H,6-8,17-22,26,49-51H2,1H3,(H,52,61)(H,53,60)(H,58,62)(H,59,63)(H,64,65)/p+3
InChIKeyJJVQPNMGPQKUHY-UHFFFAOYSA-Q
XLogP2.85
TPSA315.87 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.01
LogP ≤ 52.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide
CID 485905
Cr-3465
CID 71474171
N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 56678364
8-[4-[2-[4-[3-(Azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid
CID 134143679
6-Fluoro-4-methoxy-8-(4-methyl-1-piperazinyl)-N-[4-(4-morpholinyl)phenyl]-2-quinolinecarboxamide
CID 10299410
N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]quinoline-2-carboxamide
CID 155681497
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
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68600063
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600322
2-N,9-N-bis[4-[2-(dimethylamino)ethoxy]phenyl]-1,10-phenanthroline-2,9-dicarboxamide
CID 52913211
2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
CID 52914803
Ethyl 4-[2-[(4-phenylmethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 10480103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cccc2c(OCCC[NH3+])cc(C(=O)Nc3cccc4c(OCCC[NH3+])cc(C(=O)NCc5cccc(C(=O)Nc6cccc7c(OCCC[NH3+])cc(C(=O)O)nc67)n5)nc34)nc12.
What is the InChIKey of 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?
The InChIKey is JJVQPNMGPQKUHY-UHFFFAOYSA-Q. The full InChI is InChI=1S/C48H49N11O9/c1-27(60)53-32-13-3-10-29-40(67-21-7-18-50)24-37(56-42(29)32)47(63)59-33-14-4-11-30-39(66-20-6-17-49)23-36(55-43(30)33)45(61)52-26-28-9-2-16-35(54-28)46(62)58-34-15-5-12-31-41(68-22-8-19-51)25-38(48(64)65)57-44(31)34/h2-5,9-16,23-25H,6-8,17-22,26,49-51H2,1H3,(H,52,61)(H,53,60)(H,58,62)(H,59,63)(H,64,65)/p+3.
What are the key properties of 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?
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 has a molecular weight of 927.01 g/mol, XLogP of 2.85, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172914152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).