2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione

C20H24N6O3 — CID 8520049

IUPAC2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESC[C@H]1CCC[C@H](C)N1C(=O)Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C20H24N6O3/c1-13-6-5-7-14(2)26(13)18(27)12-25-22-17(21-23-25)10-11-24-19(28)15-8-3-4-9-16(15)20(24)29/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyJNSJZXURDMLHNB-KBPBESRZSA-N
MW396.45 g/mol
LogP1.30
Rot. Bonds5

About 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 8520049) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID8520049
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESC[C@H]1CCC[C@H](C)N1C(=O)Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C20H24N6O3/c1-13-6-5-7-14(2)26(13)18(27)12-25-22-17(21-23-25)10-11-24-19(28)15-8-3-4-9-16(15)20(24)29/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyJNSJZXURDMLHNB-KBPBESRZSA-N
XLogP1.30
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione (CID 8520049) is 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione is C[C@H]1CCC[C@H](C)N1C(=O)Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is JNSJZXURDMLHNB-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-6-5-7-14(2)26(13)18(27)12-25-22-17(21-23-25)10-11-24-19(28)15-8-3-4-9-16(15)20(24)29/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8520049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).