1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone

C20H30N8O2 — CID 3484806

IUPAC1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCC2(CCN(C(=O)Cn3cnnn3)CC2)C1
InChIInChI=1S/C20H30N8O2/c1-19(2,3)16-11-15(25(4)22-16)18(30)27-10-7-20(13-27)5-8-26(9-6-20)17(29)12-28-14-21-23-24-28/h11,14H,5-10,12-13H2,1-4H3
InChIKeyCCWWLDHUQCSSSL-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.86
Rot. Bonds3

About 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone

1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 3484806) has the molecular formula C20H30N8O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID3484806
Molecular FormulaC20H30N8O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC Name1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCC2(CCN(C(=O)Cn3cnnn3)CC2)C1
InChIInChI=1S/C20H30N8O2/c1-19(2,3)16-11-15(25(4)22-16)18(30)27-10-7-20(13-27)5-8-26(9-6-20)17(29)12-28-14-21-23-24-28/h11,14H,5-10,12-13H2,1-4H3
InChIKeyCCWWLDHUQCSSSL-UHFFFAOYSA-N
XLogP0.86
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone (CID 3484806) is 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone is Cn1nc(C(C)(C)C)cc1C(=O)N1CCC2(CCN(C(=O)Cn3cnnn3)CC2)C1.
What is the InChIKey of 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is CCWWLDHUQCSSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O2/c1-19(2,3)16-11-15(25(4)22-16)18(30)27-10-7-20(13-27)5-8-26(9-6-20)17(29)12-28-14-21-23-24-28/h11,14H,5-10,12-13H2,1-4H3.
What are the key properties of 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone?
1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 414.51 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 3484806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).