1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid

C27H36N4O5 — CID 175011277

IUPAC1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(CCCCCCOc1ccc(-c2ccnn2C2CCCCC2=O)nc1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C27H36N4O5/c32-24-10-5-4-9-23(24)31-22(14-17-29-31)21-13-12-20(19-28-21)36-18-8-2-1-3-11-25(33)30-27(26(34)35)15-6-7-16-27/h12-14,17,19,23H,1-11,15-16,18H2,(H,30,33)(H,34,35)
InChIKeyZTNSTIVTOVQSJW-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.47
Rot. Bonds12

About 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid

1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 175011277) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid
PubChem CID175011277
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(CCCCCCOc1ccc(-c2ccnn2C2CCCCC2=O)nc1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C27H36N4O5/c32-24-10-5-4-9-23(24)31-22(14-17-29-31)21-13-12-20(19-28-21)36-18-8-2-1-3-11-25(33)30-27(26(34)35)15-6-7-16-27/h12-14,17,19,23H,1-11,15-16,18H2,(H,30,33)(H,34,35)
InChIKeyZTNSTIVTOVQSJW-UHFFFAOYSA-N
XLogP4.47
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid (CID 175011277) is 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid is O=C(CCCCCCOc1ccc(-c2ccnn2C2CCCCC2=O)nc1)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is ZTNSTIVTOVQSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c32-24-10-5-4-9-23(24)31-22(14-17-29-31)21-13-12-20(19-28-21)36-18-8-2-1-3-11-25(33)30-27(26(34)35)15-6-7-16-27/h12-14,17,19,23H,1-11,15-16,18H2,(H,30,33)(H,34,35).
What are the key properties of 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid?
1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[6-[2-(2-oxocyclohexyl)pyrazol-3-yl]-3-pyridinyl]oxy]heptanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 175011277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).