4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C32H34N6O4 — CID 171344967

IUPAC4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1C(N)=O
InChIInChI=1S/C32H34N6O4/c1-38-17-25(31(40)36-32-14-18-9-19(15-32)11-20(10-18)16-32)30(37-38)35-21-3-5-22(6-4-21)42-27-7-8-34-26-13-28(41-2)24(29(33)39)12-23(26)27/h3-8,12-13,17-20H,9-11,14-16H2,1-2H3,(H2,33,39)(H,35,37)(H,36,40)
InChIKeyFJMIMIAZFWZDJJ-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.31
Rot. Bonds8

About 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 171344967) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID171344967
Molecular FormulaC32H34N6O4
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1C(N)=O
InChIInChI=1S/C32H34N6O4/c1-38-17-25(31(40)36-32-14-18-9-19(15-32)11-20(10-18)16-32)30(37-38)35-21-3-5-22(6-4-21)42-27-7-8-34-26-13-28(41-2)24(29(33)39)12-23(26)27/h3-8,12-13,17-20H,9-11,14-16H2,1-2H3,(H2,33,39)(H,35,37)(H,36,40)
InChIKeyFJMIMIAZFWZDJJ-UHFFFAOYSA-N
XLogP5.31
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-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-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 171344967) is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is FJMIMIAZFWZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-38-17-25(31(40)36-32-14-18-9-19(15-32)11-20(10-18)16-32)30(37-38)35-21-3-5-22(6-4-21)42-27-7-8-34-26-13-28(41-2)24(29(33)39)12-23(26)27/h3-8,12-13,17-20H,9-11,14-16H2,1-2H3,(H2,33,39)(H,35,37)(H,36,40).
What are the key properties of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 171344967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).