ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate

C31H32N4O6 — CID 11157185

IUPACethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(OC)cc2c1N1CCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C31H32N4O6/c1-4-40-30(36)25-20-32-26-19-28(39-3)27(38-2)18-24(26)29(25)34-14-16-35(17-15-34)31(37)33-21-10-12-23(13-11-21)41-22-8-6-5-7-9-22/h5-13,18-20H,4,14-17H2,1-3H3,(H,33,37)
InChIKeyOXQANJZLBBDTKW-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.58
Rot. Bonds8

About ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate

ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 11157185) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate
PubChem CID11157185
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC Nameethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(OC)cc2c1N1CCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C31H32N4O6/c1-4-40-30(36)25-20-32-26-19-28(39-3)27(38-2)18-24(26)29(25)34-14-16-35(17-15-34)31(37)33-21-10-12-23(13-11-21)41-22-8-6-5-7-9-22/h5-13,18-20H,4,14-17H2,1-3H3,(H,33,37)
InChIKeyOXQANJZLBBDTKW-UHFFFAOYSA-N
XLogP5.58
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

Tariquidar
CID 148201
Genz-644282
CID 10294813
Cep-40783
CID 71576419
4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)quinazoline
CID 9914412
Ki-11502
CID 11554659
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
Ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate
CID 1272562
5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
CID 11857949
5-(4-(6,7-dimethoxyquinolin-4-yloxy)-3-fluorophenyl)-2-(3-fluorophenylamino)-3-methyl-3H-pyrimidin-4-one
CID 11858025
5-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methyl-2-(phenylamino)-3,4-dihydropyrimidin-4-one
CID 11858027
5-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(2-fluorophenyl)amino]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858028
5-[3-Fluoro-4-[[6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yl]oxy]phenyl]-2-(4-fluorophenylamino)-3-methylpyrimidin-4(3H)-one
CID 11858109

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate (CID 11157185) is ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1N1CCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is OXQANJZLBBDTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-4-40-30(36)25-20-32-26-19-28(39-3)27(38-2)18-24(26)29(25)34-14-16-35(17-15-34)31(37)33-21-10-12-23(13-11-21)41-22-8-6-5-7-9-22/h5-13,18-20H,4,14-17H2,1-3H3,(H,33,37).
What are the key properties of ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate?
ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 11157185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).