(1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C18H31N5O2 — CID 126824795

IUPAC(1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESCN(C)CC1COC2(CCCC2)CN1C(=O)c1ncn(C(C)(C)C)n1
InChIInChI=1S/C18H31N5O2/c1-17(2,3)23-13-19-15(20-23)16(24)22-12-18(8-6-7-9-18)25-11-14(22)10-21(4)5/h13-14H,6-12H2,1-5H3
InChIKeySPEBNTRZHAWCAP-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.75
Rot. Bonds3

About (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone

(1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 126824795) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID126824795
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name(1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESCN(C)CC1COC2(CCCC2)CN1C(=O)c1ncn(C(C)(C)C)n1
InChIInChI=1S/C18H31N5O2/c1-17(2,3)23-13-19-15(20-23)16(24)22-12-18(8-6-7-9-18)25-11-14(22)10-21(4)5/h13-14H,6-12H2,1-5H3
InChIKeySPEBNTRZHAWCAP-UHFFFAOYSA-N
XLogP1.75
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 126824795) is (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone is CN(C)CC1COC2(CCCC2)CN1C(=O)c1ncn(C(C)(C)C)n1.
What is the InChIKey of (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is SPEBNTRZHAWCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-17(2,3)23-13-19-15(20-23)16(24)22-12-18(8-6-7-9-18)25-11-14(22)10-21(4)5/h13-14H,6-12H2,1-5H3.
What are the key properties of (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
(1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 349.48 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 126824795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).