3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C22H29N5O4 — CID 176911942

IUPAC3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)COCCN)CC3)cc21
InChIInChI=1S/C22H29N5O4/c1-26-18-12-15(14-6-9-27(10-7-14)20(29)13-31-11-8-23)2-3-16(18)21(25-26)17-4-5-19(28)24-22(17)30/h2-3,12,14,17H,4-11,13,23H2,1H3,(H,24,28,30)
InChIKeyCCRDUIJDSRZQTR-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.77
Rot. Bonds6

About 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176911942) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID176911942
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)COCCN)CC3)cc21
InChIInChI=1S/C22H29N5O4/c1-26-18-12-15(14-6-9-27(10-7-14)20(29)13-31-11-8-23)2-3-16(18)21(25-26)17-4-5-19(28)24-22(17)30/h2-3,12,14,17H,4-11,13,23H2,1H3,(H,24,28,30)
InChIKeyCCRDUIJDSRZQTR-UHFFFAOYSA-N
XLogP0.77
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176911942) is 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)COCCN)CC3)cc21.
What is the InChIKey of 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is CCRDUIJDSRZQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-26-18-12-15(14-6-9-27(10-7-14)20(29)13-31-11-8-23)2-3-16(18)21(25-26)17-4-5-19(28)24-22(17)30/h2-3,12,14,17H,4-11,13,23H2,1H3,(H,24,28,30).
What are the key properties of 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 427.51 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176911942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).