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

C38H48ClN5O4 — CID 146993508

IUPAC4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCC(C)CN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)CC5=CC(C(C)(C)C)=NC5)c(Cl)c4)c3cc2C(N)=O)CC1
InChIInChI=1S/C38H48ClN5O4/c1-25(2)24-44-14-12-43(13-15-44)11-6-16-47-35-22-33-30(21-31(35)37(40)46)34(9-10-41-33)48-29-8-7-27(32(39)20-29)19-28(45)17-26-18-36(42-23-26)38(3,4)5/h7-10,18,20-22,25H,6,11-17,19,23-24H2,1-5H3,(H2,40,46)
InChIKeyAQQQCOCSSJJLMO-UHFFFAOYSA-N
MW674.29 g/mol
LogP6.75
Rot. Bonds14

About 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)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-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (PubChem CID 146993508) has the molecular formula C38H48ClN5O4 and a molecular weight of 674.29 g/mol. Its IUPAC name is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)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-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
PubChem CID146993508
Molecular FormulaC38H48ClN5O4
Molecular Weight674.29 g/mol
Exact Mass673.34
IUPAC Name4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCC(C)CN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)CC5=CC(C(C)(C)C)=NC5)c(Cl)c4)c3cc2C(N)=O)CC1
InChIInChI=1S/C38H48ClN5O4/c1-25(2)24-44-14-12-43(13-15-44)11-6-16-47-35-22-33-30(21-31(35)37(40)46)34(9-10-41-33)48-29-8-7-27(32(39)20-29)19-28(45)17-26-18-36(42-23-26)38(3,4)5/h7-10,18,20-22,25H,6,11-17,19,23-24H2,1-5H3,(H2,40,46)
InChIKeyAQQQCOCSSJJLMO-UHFFFAOYSA-N
XLogP6.75
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.29
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide with MolForge

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Related Compounds

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CID 9823820
4-[5-[(4-Chlorophenyl)carbamoyl]naphthalen-2-yl]oxy-7-methoxyquinoline-6-carboxamide
CID 24822268
6-(6-acetyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)naphthalene-1-carboxamide
CID 52940860
4-[[5-(Aminocarbonyl)-2-naphthalenyl]oxy]-7-methoxy-6-quinolinecarboxamide
CID 11211389
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 134334010
6-(6-Acetyl-7-methoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
CID 52940598
Methyl 4-[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclo-propanecarbonyl]amino]pyridin-2-yl]oxy-7-methoxyquinoline-6-carboxylate
CID 139348679
1-N'-(4-fluorophenyl)-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350750
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-Chloro-7-methoxyquinoline-6-carboxamide
CID 22936418
(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

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-methylpropyl)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-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (CID 146993508) is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)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-methylpropyl)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-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is CC(C)CN1CCN(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-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The InChIKey is AQQQCOCSSJJLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN5O4/c1-25(2)24-44-14-12-43(13-15-44)11-6-16-47-35-22-33-30(21-31(35)37(40)46)34(9-10-41-33)48-29-8-7-27(32(39)20-29)19-28(45)17-26-18-36(42-23-26)38(3,4)5/h7-10,18,20-22,25H,6,11-17,19,23-24H2,1-5H3,(H2,40,46).
What are the key properties of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)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-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide has a molecular weight of 674.29 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is sourced from PubChem (CID 146993508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).