6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C53H58N6O7 — CID 58505208

IUPAC6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Cc4cccc(C(=O)Nc5ccc(CCCCOCCCCCCNC[C@H](O)c6ccc(O)c7[nH]c(=O)ccc67)cc5)c4)cc23)c1
InChIInChI=1S/C53H58N6O7/c1-34-27-37(30-44-49(34)56-32-45(52(54)63)50(44)57-40-14-10-15-41(31-40)65-2)28-36-12-9-13-38(29-36)53(64)58-39-18-16-35(17-19-39)11-5-8-26-66-25-7-4-3-6-24-55-33-47(61)42-20-22-46(60)51-43(42)21-23-48(62)59-51/h9-10,12-23,27,29-32,47,55,60-61H,3-8,11,24-26,28,33H2,1-2H3,(H2,54,63)(H,56,57)(H,58,64)(H,59,62)/t47-/m0/s1
InChIKeyIRWNJBKGXFNATM-MFERNQICSA-N
MW891.08 g/mol
LogP9.01
Rot. Bonds23

About 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 58505208) has the molecular formula C53H58N6O7 and a molecular weight of 891.08 g/mol. Its IUPAC name is 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
PubChem CID58505208
Molecular FormulaC53H58N6O7
Molecular Weight891.08 g/mol
Exact Mass890.44
IUPAC Name6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Cc4cccc(C(=O)Nc5ccc(CCCCOCCCCCCNC[C@H](O)c6ccc(O)c7[nH]c(=O)ccc67)cc5)c4)cc23)c1
InChIInChI=1S/C53H58N6O7/c1-34-27-37(30-44-49(34)56-32-45(52(54)63)50(44)57-40-14-10-15-41(31-40)65-2)28-36-12-9-13-38(29-36)53(64)58-39-18-16-35(17-19-39)11-5-8-26-66-25-7-4-3-6-24-55-33-47(61)42-20-22-46(60)51-43(42)21-23-48(62)59-51/h9-10,12-23,27,29-32,47,55,60-61H,3-8,11,24-26,28,33H2,1-2H3,(H2,54,63)(H,56,57)(H,58,64)(H,59,62)/t47-/m0/s1
InChIKeyIRWNJBKGXFNATM-MFERNQICSA-N
XLogP9.01
TPSA200.92 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.08
LogP ≤ 59.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide with MolForge

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Related Compounds

6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 54588049
6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate
CID 123309456
6-[3-[[4-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 87226361
6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 54588183
6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 87226310
6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 54588604
tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate
CID 86659122
6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668227
6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 71502950
6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 58505127
methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate
CID 163415556
4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
CID 58505213

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The IUPAC name of 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 58505208) is 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Cc4cccc(C(=O)Nc5ccc(CCCCOCCCCCCNC[C@H](O)c6ccc(O)c7[nH]c(=O)ccc67)cc5)c4)cc23)c1.
What is the InChIKey of 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The InChIKey is IRWNJBKGXFNATM-MFERNQICSA-N. The full InChI is InChI=1S/C53H58N6O7/c1-34-27-37(30-44-49(34)56-32-45(52(54)63)50(44)57-40-14-10-15-41(31-40)65-2)28-36-12-9-13-38(29-36)53(64)58-39-18-16-35(17-19-39)11-5-8-26-66-25-7-4-3-6-24-55-33-47(61)42-20-22-46(60)51-43(42)21-23-48(62)59-51/h9-10,12-23,27,29-32,47,55,60-61H,3-8,11,24-26,28,33H2,1-2H3,(H2,54,63)(H,56,57)(H,58,64)(H,59,62)/t47-/m0/s1.
What are the key properties of 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 891.08 g/mol, XLogP of 9.01, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 58505208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).