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

C33H33N7O4 — CID 171343219

IUPAC4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1C(N)=O
InChIInChI=1S/C33H33N7O4/c1-40-17-25(32(42)38-33-13-18-7-19(14-33)9-20(8-18)15-33)31(39-40)37-26-4-3-22(10-21(26)16-34)44-28-5-6-36-27-12-29(43-2)24(30(35)41)11-23(27)28/h3-6,10-12,17-20H,7-9,13-15H2,1-2H3,(H2,35,41)(H,37,39)(H,38,42)
InChIKeyXUJJLAZKWNENHQ-UHFFFAOYSA-N
MW591.67 g/mol
LogP5.18
Rot. Bonds8

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

4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 171343219) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID171343219
Molecular FormulaC33H33N7O4
Molecular Weight591.67 g/mol
Exact Mass591.26
IUPAC Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1C(N)=O
InChIInChI=1S/C33H33N7O4/c1-40-17-25(32(42)38-33-13-18-7-19(14-33)9-20(8-18)15-33)31(39-40)37-26-4-3-22(10-21(26)16-34)44-28-5-6-36-27-12-29(43-2)24(30(35)41)11-23(27)28/h3-6,10-12,17-20H,7-9,13-15H2,1-2H3,(H2,35,41)(H,37,39)(H,38,42)
InChIKeyXUJJLAZKWNENHQ-UHFFFAOYSA-N
XLogP5.18
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-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]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide (CID 171343219) is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is XUJJLAZKWNENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O4/c1-40-17-25(32(42)38-33-13-18-7-19(14-33)9-20(8-18)15-33)31(39-40)37-26-4-3-22(10-21(26)16-34)44-28-5-6-36-27-12-29(43-2)24(30(35)41)11-23(27)28/h3-6,10-12,17-20H,7-9,13-15H2,1-2H3,(H2,35,41)(H,37,39)(H,38,42).
What are the key properties of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-cyanophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 171343219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).