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

C34H43ClN8O5 — CID 142410578

IUPAC4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCOCCN1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)[nH]n5)c(Cl)c4)c3cc2C(N)=O)CC1
InChIInChI=1S/C34H43ClN8O5/c1-34(2,3)30-21-31(41-40-30)39-33(45)38-26-7-6-22(18-25(26)35)48-28-8-9-37-27-20-29(24(32(36)44)19-23(27)28)47-16-5-10-42-11-13-43(14-12-42)15-17-46-4/h6-9,18-21H,5,10-17H2,1-4H3,(H2,36,44)(H3,38,39,40,41,45)
InChIKeyFACCZJOIUGIXRA-UHFFFAOYSA-N
MW679.22 g/mol
LogP5.48
Rot. Bonds13

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

4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (PubChem CID 142410578) has the molecular formula C34H43ClN8O5 and a molecular weight of 679.22 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
PubChem CID142410578
Molecular FormulaC34H43ClN8O5
Molecular Weight679.22 g/mol
Exact Mass678.30
IUPAC Name4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCOCCN1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)[nH]n5)c(Cl)c4)c3cc2C(N)=O)CC1
InChIInChI=1S/C34H43ClN8O5/c1-34(2,3)30-21-31(41-40-30)39-33(45)38-26-7-6-22(18-25(26)35)48-28-8-9-37-27-20-29(24(32(36)44)19-23(27)28)47-16-5-10-42-11-13-43(14-12-42)15-17-46-4/h6-9,18-21H,5,10-17H2,1-4H3,(H2,36,44)(H3,38,39,40,41,45)
InChIKeyFACCZJOIUGIXRA-UHFFFAOYSA-N
XLogP5.48
TPSA159.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (CID 142410578) is 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is COCCN1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)[nH]n5)c(Cl)c4)c3cc2C(N)=O)CC1.
What is the InChIKey of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The InChIKey is FACCZJOIUGIXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN8O5/c1-34(2,3)30-21-31(41-40-30)39-33(45)38-26-7-6-22(18-25(26)35)48-28-8-9-37-27-20-29(24(32(36)44)19-23(27)28)47-16-5-10-42-11-13-43(14-12-42)15-17-46-4/h6-9,18-21H,5,10-17H2,1-4H3,(H2,36,44)(H3,38,39,40,41,45).
What are the key properties of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide has a molecular weight of 679.22 g/mol, XLogP of 5.48, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is sourced from PubChem (CID 142410578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).