6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide

C31H36N4O4 — CID 87747077

IUPAC6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN[C@H](CO)c4ccccc4)c3CC)c2cc1OCC
InChIInChI=1S/C31H36N4O4/c1-4-22-21(17-33-27(19-36)20-11-8-7-9-12-20)13-10-14-25(22)35-30-23-15-28(38-5-2)29(39-6-3)16-26(23)34-18-24(30)31(32)37/h7-16,18,27,33,36H,4-6,17,19H2,1-3H3,(H2,32,37)(H,34,35)/t27-/m1/s1
InChIKeyYHWOASLPHFNTKD-HHHXNRCGSA-N
MW528.65 g/mol
LogP5.26
Rot. Bonds13

About 6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide

6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide (PubChem CID 87747077) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide
PubChem CID87747077
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Name6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN[C@H](CO)c4ccccc4)c3CC)c2cc1OCC
InChIInChI=1S/C31H36N4O4/c1-4-22-21(17-33-27(19-36)20-11-8-7-9-12-20)13-10-14-25(22)35-30-23-15-28(38-5-2)29(39-6-3)16-26(23)34-18-24(30)31(32)37/h7-16,18,27,33,36H,4-6,17,19H2,1-3H3,(H2,32,37)(H,34,35)/t27-/m1/s1
InChIKeyYHWOASLPHFNTKD-HHHXNRCGSA-N
XLogP5.26
TPSA118.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.26
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-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide?
The IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide (CID 87747077) is 6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide.
What is the SMILES notation for 6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide?
The canonical SMILES for 6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN[C@H](CO)c4ccccc4)c3CC)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide?
The InChIKey is YHWOASLPHFNTKD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-4-22-21(17-33-27(19-36)20-11-8-7-9-12-20)13-10-14-25(22)35-30-23-15-28(38-5-2)29(39-6-3)16-26(23)34-18-24(30)31(32)37/h7-16,18,27,33,36H,4-6,17,19H2,1-3H3,(H2,32,37)(H,34,35)/t27-/m1/s1.
What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide?
6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 5.26, 13 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-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 87747077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).