7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide

C29H26N6O5 — CID 171349207

IUPAC7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NOCc4ccccc4)cc3)c2cc1C(N)=O
InChIInChI=1S/C29H26N6O5/c1-35-16-23(29(37)34-39-17-18-6-4-3-5-7-18)28(33-35)32-19-8-10-20(11-9-19)40-25-12-13-31-24-15-26(38-2)22(27(30)36)14-21(24)25/h3-16H,17H2,1-2H3,(H2,30,36)(H,32,33)(H,34,37)
InChIKeyLHXJTAFSGCRALW-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.47
Rot. Bonds10

About 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide

7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide (PubChem CID 171349207) has the molecular formula C29H26N6O5 and a molecular weight of 538.56 g/mol. Its IUPAC name is 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide
PubChem CID171349207
Molecular FormulaC29H26N6O5
Molecular Weight538.56 g/mol
Exact Mass538.20
IUPAC Name7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NOCc4ccccc4)cc3)c2cc1C(N)=O
InChIInChI=1S/C29H26N6O5/c1-35-16-23(29(37)34-39-17-18-6-4-3-5-7-18)28(33-35)32-19-8-10-20(11-9-19)40-25-12-13-31-24-15-26(38-2)22(27(30)36)14-21(24)25/h3-16H,17H2,1-2H3,(H2,30,36)(H,32,33)(H,34,37)
InChIKeyLHXJTAFSGCRALW-UHFFFAOYSA-N
XLogP4.47
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide?
The IUPAC name of 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide (CID 171349207) is 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide.
What is the SMILES notation for 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide?
The canonical SMILES for 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NOCc4ccccc4)cc3)c2cc1C(N)=O.
What is the InChIKey of 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide?
The InChIKey is LHXJTAFSGCRALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O5/c1-35-16-23(29(37)34-39-17-18-6-4-3-5-7-18)28(33-35)32-19-8-10-20(11-9-19)40-25-12-13-31-24-15-26(38-2)22(27(30)36)14-21(24)25/h3-16H,17H2,1-2H3,(H2,30,36)(H,32,33)(H,34,37).
What are the key properties of 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide?
7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[4-[[1-methyl-4-(phenylmethoxycarbamoyl)pyrazol-3-yl]amino]phenoxy]quinoline-6-carboxamide is sourced from PubChem (CID 171349207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).