4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide

C66H76N10O8 — CID 87881559

IUPAC4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)CCc4ccccc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H]4Cc5ccccc5CN4)c3CC)c2cc1OCC
InChIInChI=1S/C33H37N5O4.C33H39N5O4/c1-4-23-22(18-37-33(40)28-14-20-10-7-8-11-21(20)17-35-28)12-9-13-26(23)38-31-24-15-29(41-5-2)30(42-6-3)16-27(24)36-19-25(31)32(34)39;1-4-23-22(19-37-33(40)26(34)16-15-21-11-8-7-9-12-21)13-10-14-27(23)38-31-24-17-29(41-5-2)30(42-6-3)18-28(24)36-20-25(31)32(35)39/h7-13,15-16,19,28,35H,4-6,14,17-18H2,1-3H3,(H2,34,39)(H,36,38)(H,37,40);7-14,17-18,20,26H,4-6,15-16,19,34H2,1-3H3,(H2,35,39)(H,36,38)(H,37,40)/t28-;26-/m11/s1
InChIKeyIDSDOVCBXAPDRK-PGCGGWEASA-N
MW1137.40 g/mol
LogP9.78
Rot. Bonds25

About 4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide

4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide (PubChem CID 87881559) has the molecular formula C66H76N10O8 and a molecular weight of 1137.40 g/mol. Its IUPAC name is 4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide
PubChem CID87881559
Molecular FormulaC66H76N10O8
Molecular Weight1137.40 g/mol
Exact Mass1136.58
IUPAC Name4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)CCc4ccccc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H]4Cc5ccccc5CN4)c3CC)c2cc1OCC
InChIInChI=1S/C33H37N5O4.C33H39N5O4/c1-4-23-22(18-37-33(40)28-14-20-10-7-8-11-21(20)17-35-28)12-9-13-26(23)38-31-24-15-29(41-5-2)30(42-6-3)16-27(24)36-19-25(31)32(34)39;1-4-23-22(19-37-33(40)26(34)16-15-21-11-8-7-9-12-21)13-10-14-27(23)38-31-24-17-29(41-5-2)30(42-6-3)18-28(24)36-20-25(31)32(35)39/h7-13,15-16,19,28,35H,4-6,14,17-18H2,1-3H3,(H2,34,39)(H,36,38)(H,37,40);7-14,17-18,20,26H,4-6,15-16,19,34H2,1-3H3,(H2,35,39)(H,36,38)(H,37,40)/t28-;26-/m11/s1
InChIKeyIDSDOVCBXAPDRK-PGCGGWEASA-N
XLogP9.78
TPSA269.19 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001137.40
LogP ≤ 59.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-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-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide?
The IUPAC name of 4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide (CID 87881559) is 4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide.
What is the SMILES notation for 4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide?
The canonical SMILES for 4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)CCc4ccccc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H]4Cc5ccccc5CN4)c3CC)c2cc1OCC.
What is the InChIKey of 4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide?
The InChIKey is IDSDOVCBXAPDRK-PGCGGWEASA-N. The full InChI is InChI=1S/C33H37N5O4.C33H39N5O4/c1-4-23-22(18-37-33(40)28-14-20-10-7-8-11-21(20)17-35-28)12-9-13-26(23)38-31-24-15-29(41-5-2)30(42-6-3)16-27(24)36-19-25(31)32(34)39;1-4-23-22(19-37-33(40)26(34)16-15-21-11-8-7-9-12-21)13-10-14-27(23)38-31-24-17-29(41-5-2)30(42-6-3)18-28(24)36-20-25(31)32(35)39/h7-13,15-16,19,28,35H,4-6,14,17-18H2,1-3H3,(H2,34,39)(H,36,38)(H,37,40);7-14,17-18,20,26H,4-6,15-16,19,34H2,1-3H3,(H2,35,39)(H,36,38)(H,37,40)/t28-;26-/m11/s1.
What are the key properties of 4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide?
4-[3-[[[(2R)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide has a molecular weight of 1137.40 g/mol, XLogP of 9.78, 25 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-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 87881559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).