5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C18H28N4O3 — CID 56704147

IUPAC5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(N1CCC(CNC(C)=O)CC1)C2
InChIInChI=1S/C18H28N4O3/c1-3-22-16-5-4-14(10-15(16)17(20-22)18(24)25)21-8-6-13(7-9-21)11-19-12(2)23/h13-14H,3-11H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyXSMBGUCBDBGVJD-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.31
Rot. Bonds5

About 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56704147) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56704147
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(N1CCC(CNC(C)=O)CC1)C2
InChIInChI=1S/C18H28N4O3/c1-3-22-16-5-4-14(10-15(16)17(20-22)18(24)25)21-8-6-13(7-9-21)11-19-12(2)23/h13-14H,3-11H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyXSMBGUCBDBGVJD-UHFFFAOYSA-N
XLogP1.31
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azocan-1-yl)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163019
1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56723540
(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95219491
(1-ethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazol-3-yl)-piperidin-1-ylmethanone
CID 45164151
5-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56717493
5-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56709625
(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95217770
1-ethyl-5-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56711868
1-benzyl-N-ethyl-5-(4-hydroxypiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164506
5-(2-azaspiro[4.4]nonan-2-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 70717448
(5S)-1-benzyl-N-ethyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26143697
[5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 134573901

Frequently Asked Questions

What is the IUPAC name of 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56704147) is 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CCC(N1CCC(CNC(C)=O)CC1)C2.
What is the InChIKey of 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is XSMBGUCBDBGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-22-16-5-4-14(10-15(16)17(20-22)18(24)25)21-8-6-13(7-9-21)11-19-12(2)23/h13-14H,3-11H2,1-2H3,(H,19,23)(H,24,25).
What are the key properties of 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56704147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).