6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide

C32H36N4O4 — CID 87746328

IUPAC6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN[C@@H]4c5ccccc5C[C@@H]4O)c3CC)c2cc1OCC
InChIInChI=1S/C32H36N4O4/c1-4-21-20(17-35-31-22-12-8-7-10-19(22)14-27(31)37)11-9-13-25(21)36-30-23-15-28(39-5-2)29(40-6-3)16-26(23)34-18-24(30)32(33)38/h7-13,15-16,18,27,31,35,37H,4-6,14,17H2,1-3H3,(H2,33,38)(H,34,36)/t27-,31+/m0/s1
InChIKeyAUNNQZBKSQIDIF-JTSJOTPCSA-N
MW540.66 g/mol
LogP5.18
Rot. Bonds11

About 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide

6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide (PubChem CID 87746328) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide
PubChem CID87746328
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN[C@@H]4c5ccccc5C[C@@H]4O)c3CC)c2cc1OCC
InChIInChI=1S/C32H36N4O4/c1-4-21-20(17-35-31-22-12-8-7-10-19(22)14-27(31)37)11-9-13-25(21)36-30-23-15-28(39-5-2)29(40-6-3)16-26(23)34-18-24(30)32(33)38/h7-13,15-16,18,27,31,35,37H,4-6,14,17H2,1-3H3,(H2,33,38)(H,34,36)/t27-,31+/m0/s1
InChIKeyAUNNQZBKSQIDIF-JTSJOTPCSA-N
XLogP5.18
TPSA118.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide?
The IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide (CID 87746328) is 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide.
What is the SMILES notation for 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide?
The canonical SMILES for 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN[C@@H]4c5ccccc5C[C@@H]4O)c3CC)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide?
The InChIKey is AUNNQZBKSQIDIF-JTSJOTPCSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-4-21-20(17-35-31-22-12-8-7-10-19(22)14-27(31)37)11-9-13-25(21)36-30-23-15-28(39-5-2)29(40-6-3)16-26(23)34-18-24(30)32(33)38/h7-13,15-16,18,27,31,35,37H,4-6,14,17H2,1-3H3,(H2,33,38)(H,34,36)/t27-,31+/m0/s1.
What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide?
6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 5.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 87746328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).