1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

C18H32N8O2 — CID 134086485

IUPAC1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESCCC1NNC2CCN(C(=O)CCCn3nnnc3CN3CCOCC3)CC12
InChIInChI=1S/C18H32N8O2/c1-2-15-14-12-25(7-5-16(14)20-19-15)18(27)4-3-6-26-17(21-22-23-26)13-24-8-10-28-11-9-24/h14-16,19-20H,2-13H2,1H3
InChIKeyPOPQCYAKXKKGGJ-UHFFFAOYSA-N
MW392.51 g/mol
LogP-0.61
Rot. Bonds7

About 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (PubChem CID 134086485) has the molecular formula C18H32N8O2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
PubChem CID134086485
Molecular FormulaC18H32N8O2
Molecular Weight392.51 g/mol
Exact Mass392.26
IUPAC Name1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESCCC1NNC2CCN(C(=O)CCCn3nnnc3CN3CCOCC3)CC12
InChIInChI=1S/C18H32N8O2/c1-2-15-14-12-25(7-5-16(14)20-19-15)18(27)4-3-6-26-17(21-22-23-26)13-24-8-10-28-11-9-24/h14-16,19-20H,2-13H2,1H3
InChIKeyPOPQCYAKXKKGGJ-UHFFFAOYSA-N
XLogP-0.61
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (CID 134086485) is 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is CCC1NNC2CCN(C(=O)CCCn3nnnc3CN3CCOCC3)CC12.
What is the InChIKey of 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The InChIKey is POPQCYAKXKKGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N8O2/c1-2-15-14-12-25(7-5-16(14)20-19-15)18(27)4-3-6-26-17(21-22-23-26)13-24-8-10-28-11-9-24/h14-16,19-20H,2-13H2,1H3.
What are the key properties of 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one has a molecular weight of 392.51 g/mol, XLogP of -0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 134086485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).