ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate

C18H28N4O3 — CID 3239522

IUPACethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCC(C)C3)CC1
InChIInChI=1S/C18H28N4O3/c1-3-25-18(24)21-8-6-15(7-9-21)19-17(23)12-22-11-14-10-13(2)4-5-16(14)20-22/h11,13,15H,3-10,12H2,1-2H3,(H,19,23)
InChIKeyXYRSQXIKDNACKC-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.75
Rot. Bonds4

About ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 3239522) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate
PubChem CID3239522
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nameethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCC(C)C3)CC1
InChIInChI=1S/C18H28N4O3/c1-3-25-18(24)21-8-6-15(7-9-21)19-17(23)12-22-11-14-10-13(2)4-5-16(14)20-22/h11,13,15H,3-10,12H2,1-2H3,(H,19,23)
InChIKeyXYRSQXIKDNACKC-UHFFFAOYSA-N
XLogP1.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate (CID 3239522) is ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCC(C)C3)CC1.
What is the InChIKey of ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is XYRSQXIKDNACKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-25-18(24)21-8-6-15(7-9-21)19-17(23)12-22-11-14-10-13(2)4-5-16(14)20-22/h11,13,15H,3-10,12H2,1-2H3,(H,19,23).
What are the key properties of ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3239522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).