1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one

C32H37N3O5 — CID 58268666

IUPAC1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccc2c(OC3CCC(CC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)CC3)ccnc2c1
InChIInChI=1S/C32H37N3O5/c1-21-30(31(37)35(23-8-6-5-7-9-23)34(21)20-32(2,3)38)28(36)18-22-10-12-24(13-11-22)40-29-16-17-33-27-19-25(39-4)14-15-26(27)29/h5-9,14-17,19,22,24,38H,10-13,18,20H2,1-4H3
InChIKeyOKTZQKAUQJTWFR-UHFFFAOYSA-N
MW543.66 g/mol
LogP5.49
Rot. Bonds9

About 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one

1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 58268666) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one
PubChem CID58268666
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccc2c(OC3CCC(CC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)CC3)ccnc2c1
InChIInChI=1S/C32H37N3O5/c1-21-30(31(37)35(23-8-6-5-7-9-23)34(21)20-32(2,3)38)28(36)18-22-10-12-24(13-11-22)40-29-16-17-33-27-19-25(39-4)14-15-26(27)29/h5-9,14-17,19,22,24,38H,10-13,18,20H2,1-4H3
InChIKeyOKTZQKAUQJTWFR-UHFFFAOYSA-N
XLogP5.49
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one (CID 58268666) is 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one is COc1ccc2c(OC3CCC(CC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)CC3)ccnc2c1.
What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is OKTZQKAUQJTWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-21-30(31(37)35(23-8-6-5-7-9-23)34(21)20-32(2,3)38)28(36)18-22-10-12-24(13-11-22)40-29-16-17-33-27-19-25(39-4)14-15-26(27)29/h5-9,14-17,19,22,24,38H,10-13,18,20H2,1-4H3.
What are the key properties of 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one?
1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 543.66 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylpropyl)-4-[2-[4-(7-methoxyquinolin-4-yl)oxycyclohexyl]acetyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 58268666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).