(7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione

C19H32N4O3 — CID 146517494

IUPAC(7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione
SMILESCC[C@@H](CCc1n[nH]c(=O)[nH]1)C(=O)C(C)CCCC(=O)N1CCCCC1
InChIInChI=1S/C19H32N4O3/c1-3-15(10-11-16-20-19(26)22-21-16)18(25)14(2)8-7-9-17(24)23-12-5-4-6-13-23/h14-15H,3-13H2,1-2H3,(H2,20,21,22,26)/t14?,15-/m0/s1
InChIKeyKPOGIDSDUFVQPQ-LOACHALJSA-N
MW364.49 g/mol
LogP2.44
Rot. Bonds10

About (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione

(7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione (PubChem CID 146517494) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione.

Molecular Properties

Compound Name(7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione
PubChem CID146517494
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name(7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione
SMILESCC[C@@H](CCc1n[nH]c(=O)[nH]1)C(=O)C(C)CCCC(=O)N1CCCCC1
InChIInChI=1S/C19H32N4O3/c1-3-15(10-11-16-20-19(26)22-21-16)18(25)14(2)8-7-9-17(24)23-12-5-4-6-13-23/h14-15H,3-13H2,1-2H3,(H2,20,21,22,26)/t14?,15-/m0/s1
InChIKeyKPOGIDSDUFVQPQ-LOACHALJSA-N
XLogP2.44
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione?
The IUPAC name of (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione (CID 146517494) is (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione.
What is the SMILES notation for (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione?
The canonical SMILES for (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione is CC[C@@H](CCc1n[nH]c(=O)[nH]1)C(=O)C(C)CCCC(=O)N1CCCCC1.
What is the InChIKey of (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione?
The InChIKey is KPOGIDSDUFVQPQ-LOACHALJSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-3-15(10-11-16-20-19(26)22-21-16)18(25)14(2)8-7-9-17(24)23-12-5-4-6-13-23/h14-15H,3-13H2,1-2H3,(H2,20,21,22,26)/t14?,15-/m0/s1.
What are the key properties of (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione?
(7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione has a molecular weight of 364.49 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-5-methyl-9-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-1-piperidin-1-ylnonane-1,6-dione is sourced from PubChem (CID 146517494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).