methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate

C160H168N26O30 — CID 139125638

About methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate

methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate (PubChem CID 139125638) has the molecular formula C160H168N26O30 and a molecular weight of 2935.26 g/mol. Its IUPAC name is methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate
• PubChem CID: 139125638
• Molecular Formula: C160H168N26O30
• Molecular Weight: 2935.26 g/mol
• Exact Mass: 2933.24
• IUPAC Name: methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate
• SMILES: COC(=O)c1cc(OCC(C)C)c2cc3c(OCC(C)C)cc(C(=O)Nc4cc(C)c(Nc5cc(Nc6c(C)cc(NC(=O)c7cc(OCC(C)C)c8cc9c(OCC(C)C)cc(C(=O)Nc%10cc(C)c(Nc%11cc(Nc%12c(C)cc(NC(=O)c%13cc(OCC(C)C)c%14cc%15c(OCC(C)C)cc(C(=O)Nc%16cc(C)c(Nc%17cc(Nc%18c(C)cc(NC(=O)c%19cc(OCC(C)C)c%20cc%21c(OCC(C)C)cc(C(=O)OC)nc%21c(C)c%20n%19)cc%18C)c([N+](=O)[O-])cc%17[N+](=O)[O-])c(C)c%16)nc%15c(C)c%14n%13)cc%12C)c([N+](=O)[O-])cc%11[N+](=O)[O-])c(C)c%10)nc9c(C)c8n7)cc6C)c([N+](=O)[O-])cc5[N+](=O)[O-])c(C)c4)nc3c(C)c2n1
• InChI: InChI=1S/C160H168N26O30/c1-73(2)65-209-131-54-117(173-145-93(29)147-105(47-103(131)145)133(211-67-75(5)6)56-119(175-147)155(189)163-99-39-85(21)141(86(22)40-99)169-113-52-115(129(185(203)204)63-127(113)183(199)200)171-143-89(25)43-101(44-90(143)26)165-157(191)121-58-135(213-69-77(9)10)107-49-109-137(215-71-79(13)14)60-123(159(193)207-33)179-151(109)95(31)149(107)177-121)153(187)161-97-35-81(17)139(82(18)36-97)167-111-51-112(126(182(197)198)62-125(111)181(195)196)168-140-83(19)37-98(38-84(140)20)162-154(188)118-55-132(210-66-74(3)4)104-48-106-134(212-68-76(7)8)57-120(176-148(106)94(30)146(104)174-118)156(190)164-100-41-87(23)142(88(24)42-100)170-114-53-116(130(186(205)206)64-128(114)184(201)202)172-144-91(27)45-102(46-92(144)28)166-158(192)122-59-136(214-70-78(11)12)108-50-110-138(216-72-80(15)16)61-124(160(194)208-34)180-152(110)96(32)150(108)178-122/h35-64,73-80,167-172H,65-72H2,1-34H3,(H,161,187)(H,162,188)(H,163,189)(H,164,190)(H,165,191)(H,166,192)
• InChIKey: KVGAXZQJFUBYNS-UHFFFAOYSA-N
• XLogP: 36.28
• TPSA: 735.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 56
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2935.26
LogP ≤ 5	36.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate?

The IUPAC name of methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate (CID 139125638) is methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate.

What is the SMILES notation for methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate?

The canonical SMILES for methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate is COC(=O)c1cc(OCC(C)C)c2cc3c(OCC(C)C)cc(C(=O)Nc4cc(C)c(Nc5cc(Nc6c(C)cc(NC(=O)c7cc(OCC(C)C)c8cc9c(OCC(C)C)cc(C(=O)Nc%10cc(C)c(Nc%11cc(Nc%12c(C)cc(NC(=O)c%13cc(OCC(C)C)c%14cc%15c(OCC(C)C)cc(C(=O)Nc%16cc(C)c(Nc%17cc(Nc%18c(C)cc(NC(=O)c%19cc(OCC(C)C)c%20cc%21c(OCC(C)C)cc(C(=O)OC)nc%21c(C)c%20n%19)cc%18C)c([N+](=O)[O-])cc%17[N+](=O)[O-])c(C)c%16)nc%15c(C)c%14n%13)cc%12C)c([N+](=O)[O-])cc%11[N+](=O)[O-])c(C)c%10)nc9c(C)c8n7)cc6C)c([N+](=O)[O-])cc5[N+](=O)[O-])c(C)c4)nc3c(C)c2n1.

What is the InChIKey of methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate?

The InChIKey is KVGAXZQJFUBYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C160H168N26O30/c1-73(2)65-209-131-54-117(173-145-93(29)147-105(47-103(131)145)133(211-67-75(5)6)56-119(175-147)155(189)163-99-39-85(21)141(86(22)40-99)169-113-52-115(129(185(203)204)63-127(113)183(199)200)171-143-89(25)43-101(44-90(143)26)165-157(191)121-58-135(213-69-77(9)10)107-49-109-137(215-71-79(13)14)60-123(159(193)207-33)179-151(109)95(31)149(107)177-121)153(187)161-97-35-81(17)139(82(18)36-97)167-111-51-112(126(182(197)198)62-125(111)181(195)196)168-140-83(19)37-98(38-84(140)20)162-154(188)118-55-132(210-66-74(3)4)104-48-106-134(212-68-76(7)8)57-120(176-148(106)94(30)146(104)174-118)156(190)164-100-41-87(23)142(88(24)42-100)170-114-53-116(130(186(205)206)64-128(114)184(201)202)172-144-91(27)45-102(46-92(144)28)166-158(192)122-59-136(214-70-78(11)12)108-50-110-138(216-72-80(15)16)61-124(160(194)208-34)180-152(110)96(32)150(108)178-122/h35-64,73-80,167-172H,65-72H2,1-34H3,(H,161,187)(H,162,188)(H,163,189)(H,164,190)(H,165,191)(H,166,192).

What are the key properties of methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate?

methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate has a molecular weight of 2935.26 g/mol, XLogP of 36.28, 56 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[[4-[5-[4-[[8-[[4-[5-[4-[[2-[[4-[5-[4-[[2-methoxycarbonyl-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-8-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carbonyl]amino]-2,6-dimethylanilino]-2,4-dinitroanilino]-3,5-dimethylphenyl]carbamoyl]-10-methyl-4,6-bis(2-methylpropoxy)pyrido[3,2-g]quinoline-2-carboxylate is sourced from PubChem (CID 139125638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).