4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide

C30H31ClN4O5 — CID 157181721

IUPAC4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCCC(=O)n1nc(C(C)(C)C)cc1CC(=O)Cc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)cc1Cl
InChIInChI=1S/C30H31ClN4O5/c1-6-28(37)35-18(13-27(34-35)30(2,3)4)12-19(36)11-17-7-8-20(14-23(17)31)40-25-9-10-33-24-16-26(39-5)22(29(32)38)15-21(24)25/h7-10,13-16H,6,11-12H2,1-5H3,(H2,32,38)
InChIKeyAOQJQFKRMDTECF-UHFFFAOYSA-N
MW563.05 g/mol
LogP5.69
Rot. Bonds9

About 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 157181721) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID157181721
Molecular FormulaC30H31ClN4O5
Molecular Weight563.05 g/mol
Exact Mass562.20
IUPAC Name4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCCC(=O)n1nc(C(C)(C)C)cc1CC(=O)Cc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)cc1Cl
InChIInChI=1S/C30H31ClN4O5/c1-6-28(37)35-18(13-27(34-35)30(2,3)4)12-19(36)11-17-7-8-20(14-23(17)31)40-25-9-10-33-24-16-26(39-5)22(29(32)38)15-21(24)25/h7-10,13-16H,6,11-12H2,1-5H3,(H2,32,38)
InChIKeyAOQJQFKRMDTECF-UHFFFAOYSA-N
XLogP5.69
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[3-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-2-oxopropyl]-3-chlorophenoxy]-7-methylquinoline-6-carboxamide
CID 157234662
4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide
CID 147452621
bis(3-tert-butyl-1-methylpyrazol-5-amine);4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;ethanamine;ethanol;1-isocyano-3,3-dimethylbutan-2-one;oxolane;phenyl 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]acetate;sulfuric acid
CID 157312668
1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one
CID 157358435
4-(3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide
CID 141404312
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
7-methoxy-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]quinoline-6-carboxamide
CID 134333891
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 58272663
4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 142410719
2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 67304323
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
4-[4-amino-3-(fluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 89132178

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 157181721) is 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is CCC(=O)n1nc(C(C)(C)C)cc1CC(=O)Cc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)cc1Cl.
What is the InChIKey of 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is AOQJQFKRMDTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c1-6-28(37)35-18(13-27(34-35)30(2,3)4)12-19(36)11-17-7-8-20(14-23(17)31)40-25-9-10-33-24-16-26(39-5)22(29(32)38)15-21(24)25/h7-10,13-16H,6,11-12H2,1-5H3,(H2,32,38).
What are the key properties of 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 563.05 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 157181721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).