1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

C35H42N4O4 — CID 118626261

IUPAC1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C)n3)CCCC2C)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C35H42N4O4/c1-4-24-19-27(13-14-28(24)25-15-17-38(18-16-25)34(40)26-11-12-26)43-21-31-22(2)7-5-8-29(31)32-9-6-10-33(37-32)39-23(3)30(20-36-39)35(41)42/h6,9-10,13-14,19-20,22,25-26H,4-5,7-8,11-12,15-18,21H2,1-3H3,(H,41,42)
InChIKeyFNEBNVRWTSBLMP-UHFFFAOYSA-N
MW582.75 g/mol
LogP6.60
Rot. Bonds9

About 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 118626261) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID118626261
Molecular FormulaC35H42N4O4
Molecular Weight582.75 g/mol
Exact Mass582.32
IUPAC Name1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C)n3)CCCC2C)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C35H42N4O4/c1-4-24-19-27(13-14-28(24)25-15-17-38(18-16-25)34(40)26-11-12-26)43-21-31-22(2)7-5-8-29(31)32-9-6-10-33(37-32)39-23(3)30(20-36-39)35(41)42/h6,9-10,13-14,19-20,22,25-26H,4-5,7-8,11-12,15-18,21H2,1-3H3,(H,41,42)
InChIKeyFNEBNVRWTSBLMP-UHFFFAOYSA-N
XLogP6.60
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (CID 118626261) is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is CCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C)n3)CCCC2C)ccc1C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is FNEBNVRWTSBLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-4-24-19-27(13-14-28(24)25-15-17-38(18-16-25)34(40)26-11-12-26)43-21-31-22(2)7-5-8-29(31)32-9-6-10-33(37-32)39-23(3)30(20-36-39)35(41)42/h6,9-10,13-14,19-20,22,25-26H,4-5,7-8,11-12,15-18,21H2,1-3H3,(H,41,42).
What are the key properties of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 582.75 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 118626261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).