4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide

C37H46ClN5O5 — CID 157192977

IUPAC4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCOCCN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)CC5=CC(C(C)(C)C)=NC5)c(Cl)c4)c3cc2C(N)=O)CC1
InChIInChI=1S/C37H46ClN5O5/c1-37(2,3)35-19-25(24-41-35)18-27(44)20-26-6-7-28(21-31(26)38)48-33-8-9-40-32-23-34(30(36(39)45)22-29(32)33)47-16-5-10-42-11-13-43(14-12-42)15-17-46-4/h6-9,19,21-23H,5,10-18,20,24H2,1-4H3,(H2,39,45)
InChIKeyZOUVIGNUBHDEIV-UHFFFAOYSA-N
MW676.26 g/mol
LogP5.74
Rot. Bonds15

About 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide

4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (PubChem CID 157192977) has the molecular formula C37H46ClN5O5 and a molecular weight of 676.26 g/mol. Its IUPAC name is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
PubChem CID157192977
Molecular FormulaC37H46ClN5O5
Molecular Weight676.26 g/mol
Exact Mass675.32
IUPAC Name4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCOCCN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)CC5=CC(C(C)(C)C)=NC5)c(Cl)c4)c3cc2C(N)=O)CC1
InChIInChI=1S/C37H46ClN5O5/c1-37(2,3)35-19-25(24-41-35)18-27(44)20-26-6-7-28(21-31(26)38)48-33-8-9-40-32-23-34(30(36(39)45)22-29(32)33)47-16-5-10-42-11-13-43(14-12-42)15-17-46-4/h6-9,19,21-23H,5,10-18,20,24H2,1-4H3,(H2,39,45)
InChIKeyZOUVIGNUBHDEIV-UHFFFAOYSA-N
XLogP5.74
TPSA119.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.26
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide with MolForge

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Related Compounds

Lenvatinib
CID 9823820
4-[5-[(4-Chlorophenyl)carbamoyl]naphthalen-2-yl]oxy-7-methoxyquinoline-6-carboxamide
CID 24822268
7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 24824452
6-(6-acetyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)naphthalene-1-carboxamide
CID 52940860
7-(6-acetyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 52941668
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 134334010
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-morpholin-4-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350261
1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350491
1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloropyridin-3-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155674589
(4-((6-(Aminocarbonyl)-7-methoxy-4-quinolinyl)oxy)-2-chlorophenyl)carbamic acid phenyl ester
CID 22936529
4-(4-Amino-3-chlorophenoxy)-7-methoxy-6-quinolinecarboxamide
CID 22936472
4-(3-Chloro-4-nitrophenoxy)-7-methoxy-6-quinolinecarboxamide
CID 134333828

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (CID 157192977) is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is COCCN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)CC5=CC(C(C)(C)C)=NC5)c(Cl)c4)c3cc2C(N)=O)CC1.
What is the InChIKey of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The InChIKey is ZOUVIGNUBHDEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN5O5/c1-37(2,3)35-19-25(24-41-35)18-27(44)20-26-6-7-28(21-31(26)38)48-33-8-9-40-32-23-34(30(36(39)45)22-29(32)33)47-16-5-10-42-11-13-43(14-12-42)15-17-46-4/h6-9,19,21-23H,5,10-18,20,24H2,1-4H3,(H2,39,45).
What are the key properties of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide has a molecular weight of 676.26 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is sourced from PubChem (CID 157192977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).