4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide

C61H80N10O8 — CID 87881453

IUPAC4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4CCCCN4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)CC4CCCCC4)c3CC)c2cc1OCC
InChIInChI=1S/C32H43N5O4.C29H37N5O4/c1-4-22-21(18-36-32(39)25(33)15-20-11-8-7-9-12-20)13-10-14-26(22)37-30-23-16-28(40-5-2)29(41-6-3)17-27(23)35-19-24(30)31(34)38;1-4-19-18(16-33-29(36)23-11-7-8-13-31-23)10-9-12-22(19)34-27-20-14-25(37-5-2)26(38-6-3)15-24(20)32-17-21(27)28(30)35/h10,13-14,16-17,19-20,25H,4-9,11-12,15,18,33H2,1-3H3,(H2,34,38)(H,35,37)(H,36,39);9-10,12,14-15,17,23,31H,4-8,11,13,16H2,1-3H3,(H2,30,35)(H,32,34)(H,33,36)/t25-;23-/m10/s1
InChIKeyFSHRZWRTLHEYNC-CYPMHSEUSA-N
MW1081.37 g/mol
LogP9.55
Rot. Bonds24

About 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide

4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide (PubChem CID 87881453) has the molecular formula C61H80N10O8 and a molecular weight of 1081.37 g/mol. Its IUPAC name is 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide
PubChem CID87881453
Molecular FormulaC61H80N10O8
Molecular Weight1081.37 g/mol
Exact Mass1080.62
IUPAC Name4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4CCCCN4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)CC4CCCCC4)c3CC)c2cc1OCC
InChIInChI=1S/C32H43N5O4.C29H37N5O4/c1-4-22-21(18-36-32(39)25(33)15-20-11-8-7-9-12-20)13-10-14-26(22)37-30-23-16-28(40-5-2)29(41-6-3)17-27(23)35-19-24(30)31(34)38;1-4-19-18(16-33-29(36)23-11-7-8-13-31-23)10-9-12-22(19)34-27-20-14-25(37-5-2)26(38-6-3)15-24(20)32-17-21(27)28(30)35/h10,13-14,16-17,19-20,25H,4-9,11-12,15,18,33H2,1-3H3,(H2,34,38)(H,35,37)(H,36,39);9-10,12,14-15,17,23,31H,4-8,11,13,16H2,1-3H3,(H2,30,35)(H,32,34)(H,33,36)/t25-;23-/m10/s1
InChIKeyFSHRZWRTLHEYNC-CYPMHSEUSA-N
XLogP9.55
TPSA269.19 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.37
LogP ≤ 59.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide?
The IUPAC name of 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide (CID 87881453) is 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide.
What is the SMILES notation for 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide?
The canonical SMILES for 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4CCCCN4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)CC4CCCCC4)c3CC)c2cc1OCC.
What is the InChIKey of 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide?
The InChIKey is FSHRZWRTLHEYNC-CYPMHSEUSA-N. The full InChI is InChI=1S/C32H43N5O4.C29H37N5O4/c1-4-22-21(18-36-32(39)25(33)15-20-11-8-7-9-12-20)13-10-14-26(22)37-30-23-16-28(40-5-2)29(41-6-3)17-27(23)35-19-24(30)31(34)38;1-4-19-18(16-33-29(36)23-11-7-8-13-31-23)10-9-12-22(19)34-27-20-14-25(37-5-2)26(38-6-3)15-24(20)32-17-21(27)28(30)35/h10,13-14,16-17,19-20,25H,4-9,11-12,15,18,33H2,1-3H3,(H2,34,38)(H,35,37)(H,36,39);9-10,12,14-15,17,23,31H,4-8,11,13,16H2,1-3H3,(H2,30,35)(H,32,34)(H,33,36)/t25-;23-/m10/s1.
What are the key properties of 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide?
4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide has a molecular weight of 1081.37 g/mol, XLogP of 9.55, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 87881453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).