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

C29H32N6O4 — CID 171347074

IUPAC4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NCC4CCCCC4)cc3)c2cc1C(N)=O
InChIInChI=1S/C29H32N6O4/c1-35-17-23(29(37)32-16-18-6-4-3-5-7-18)28(34-35)33-19-8-10-20(11-9-19)39-25-12-13-31-24-15-26(38-2)22(27(30)36)14-21(24)25/h8-15,17-18H,3-7,16H2,1-2H3,(H2,30,36)(H,32,37)(H,33,34)
InChIKeyQUKHDDITRYVZAM-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.92
Rot. Bonds9

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

4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 171347074) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID171347074
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NCC4CCCCC4)cc3)c2cc1C(N)=O
InChIInChI=1S/C29H32N6O4/c1-35-17-23(29(37)32-16-18-6-4-3-5-7-18)28(34-35)33-19-8-10-20(11-9-19)39-25-12-13-31-24-15-26(38-2)22(27(30)36)14-21(24)25/h8-15,17-18H,3-7,16H2,1-2H3,(H2,30,36)(H,32,37)(H,33,34)
InChIKeyQUKHDDITRYVZAM-UHFFFAOYSA-N
XLogP4.92
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 171347074) is 4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NCC4CCCCC4)cc3)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is QUKHDDITRYVZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-35-17-23(29(37)32-16-18-6-4-3-5-7-18)28(34-35)33-19-8-10-20(11-9-19)39-25-12-13-31-24-15-26(38-2)22(27(30)36)14-21(24)25/h8-15,17-18H,3-7,16H2,1-2H3,(H2,30,36)(H,32,37)(H,33,34).
What are the key properties of 4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(cyclohexylmethylcarbamoyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 171347074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).