4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid

C24H32N4O7 — CID 70894199

IUPAC4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid
SMILESCOc1cc(CO)ccc1CN(Cc1cn(C2CCCCO2)nc1C(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C24H32N4O7/c1-33-20-12-17(16-29)5-6-18(20)13-27(24(32)26-7-10-34-11-8-26)14-19-15-28(25-22(19)23(30)31)21-4-2-3-9-35-21/h5-6,12,15,21,29H,2-4,7-11,13-14,16H2,1H3,(H,30,31)
InChIKeyZLFDUYMXZSWHHM-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.24
Rot. Bonds8

About 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid

4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid (PubChem CID 70894199) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid
PubChem CID70894199
Molecular FormulaC24H32N4O7
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Name4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid
SMILESCOc1cc(CO)ccc1CN(Cc1cn(C2CCCCO2)nc1C(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C24H32N4O7/c1-33-20-12-17(16-29)5-6-18(20)13-27(24(32)26-7-10-34-11-8-26)14-19-15-28(25-22(19)23(30)31)21-4-2-3-9-35-21/h5-6,12,15,21,29H,2-4,7-11,13-14,16H2,1H3,(H,30,31)
InChIKeyZLFDUYMXZSWHHM-UHFFFAOYSA-N
XLogP2.24
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid (CID 70894199) is 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid is COc1cc(CO)ccc1CN(Cc1cn(C2CCCCO2)nc1C(=O)O)C(=O)N1CCOCC1.
What is the InChIKey of 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is ZLFDUYMXZSWHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7/c1-33-20-12-17(16-29)5-6-18(20)13-27(24(32)26-7-10-34-11-8-26)14-19-15-28(25-22(19)23(30)31)21-4-2-3-9-35-21/h5-6,12,15,21,29H,2-4,7-11,13-14,16H2,1H3,(H,30,31).
What are the key properties of 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 70894199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).