(5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C17H27N3O3 — CID 95213336

IUPAC(5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CC[C@H](N1CCC(OC)CC1)C2
InChIInChI=1S/C17H27N3O3/c1-3-8-20-15-5-4-12(11-14(15)16(18-20)17(21)22)19-9-6-13(23-2)7-10-19/h12-13H,3-11H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyURNKWUJFHIQTHW-LBPRGKRZSA-N
MW321.42 g/mol
LogP1.96
Rot. Bonds5

About (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95213336) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95213336
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CC[C@H](N1CCC(OC)CC1)C2
InChIInChI=1S/C17H27N3O3/c1-3-8-20-15-5-4-12(11-14(15)16(18-20)17(21)22)19-9-6-13(23-2)7-10-19/h12-13H,3-11H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyURNKWUJFHIQTHW-LBPRGKRZSA-N
XLogP1.96
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95213336) is (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCCn1nc(C(=O)O)c2c1CC[C@H](N1CCC(OC)CC1)C2.
What is the InChIKey of (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is URNKWUJFHIQTHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-3-8-20-15-5-4-12(11-14(15)16(18-20)17(21)22)19-9-6-13(23-2)7-10-19/h12-13H,3-11H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95213336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).