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

C41H52ClN5O4 — CID 158523052

IUPAC4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCN(CC6CCCCC6)CC5)c(C(N)=O)cc34)cc2Cl)=C1
InChIInChI=1S/C41H52ClN5O4/c1-41(2,3)39-21-29(26-45-39)20-31(48)22-30-10-11-32(23-35(30)42)51-37-12-13-44-36-25-38(34(40(43)49)24-33(36)37)50-19-7-14-46-15-17-47(18-16-46)27-28-8-5-4-6-9-28/h10-13,21,23-25,28H,4-9,14-20,22,26-27H2,1-3H3,(H2,43,49)
InChIKeyHMLKVAHCBFPNKK-UHFFFAOYSA-N
MW714.35 g/mol
LogP7.68
Rot. Bonds14

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

4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (PubChem CID 158523052) has the molecular formula C41H52ClN5O4 and a molecular weight of 714.35 g/mol. Its IUPAC name is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)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-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
PubChem CID158523052
Molecular FormulaC41H52ClN5O4
Molecular Weight714.35 g/mol
Exact Mass713.37
IUPAC Name4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCN(CC6CCCCC6)CC5)c(C(N)=O)cc34)cc2Cl)=C1
InChIInChI=1S/C41H52ClN5O4/c1-41(2,3)39-21-29(26-45-39)20-31(48)22-30-10-11-32(23-35(30)42)51-37-12-13-44-36-25-38(34(40(43)49)24-33(36)37)50-19-7-14-46-15-17-47(18-16-46)27-28-8-5-4-6-9-28/h10-13,21,23-25,28H,4-9,14-20,22,26-27H2,1-3H3,(H2,43,49)
InChIKeyHMLKVAHCBFPNKK-UHFFFAOYSA-N
XLogP7.68
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.35
LogP ≤ 57.68
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-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide with MolForge

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Related Compounds

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4-[5-[(4-Chlorophenyl)carbamoyl]naphthalen-2-yl]oxy-7-methoxyquinoline-6-carboxamide
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CID 24824452
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
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-[2-(dimethylamino)ethylcarbamoyl]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350444
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'-(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

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-(cyclohexylmethyl)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-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (CID 158523052) is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)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-(cyclohexylmethyl)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-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is CC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCN(CC6CCCCC6)CC5)c(C(N)=O)cc34)cc2Cl)=C1.
What is the InChIKey of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The InChIKey is HMLKVAHCBFPNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52ClN5O4/c1-41(2,3)39-21-29(26-45-39)20-31(48)22-30-10-11-32(23-35(30)42)51-37-12-13-44-36-25-38(34(40(43)49)24-33(36)37)50-19-7-14-46-15-17-47(18-16-46)27-28-8-5-4-6-9-28/h10-13,21,23-25,28H,4-9,14-20,22,26-27H2,1-3H3,(H2,43,49).
What are the key properties of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide has a molecular weight of 714.35 g/mol, XLogP of 7.68, 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-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is sourced from PubChem (CID 158523052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).