2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one

C20H26ClN5O3 — CID 91909000

IUPAC2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCOCCn1nnnc1C1CC2(CCOCC2)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN5O3/c1-28-13-10-26-18(22-23-24-26)17-14-20(7-11-29-12-8-20)19(27)25(17)9-6-15-2-4-16(21)5-3-15/h2-5,17H,6-14H2,1H3
InChIKeyDJMUTGMAAHBQEX-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.29
Rot. Bonds7

About 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one

2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 91909000) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID91909000
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCOCCn1nnnc1C1CC2(CCOCC2)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN5O3/c1-28-13-10-26-18(22-23-24-26)17-14-20(7-11-29-12-8-20)19(27)25(17)9-6-15-2-4-16(21)5-3-15/h2-5,17H,6-14H2,1H3
InChIKeyDJMUTGMAAHBQEX-UHFFFAOYSA-N
XLogP2.29
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 91909000) is 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one is COCCn1nnnc1C1CC2(CCOCC2)C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is DJMUTGMAAHBQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-28-13-10-26-18(22-23-24-26)17-14-20(7-11-29-12-8-20)19(27)25(17)9-6-15-2-4-16(21)5-3-15/h2-5,17H,6-14H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one?
2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 419.91 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-3-[1-(2-methoxyethyl)tetrazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 91909000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).