4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C20H33N3O3 — CID 131689893

IUPAC4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN(C)CCN1CC2(CCN(C(=O)C3(C)CC=CCC3)CC2)OCC1=O
InChIInChI=1S/C20H33N3O3/c1-19(7-5-4-6-8-19)18(25)22-11-9-20(10-12-22)16-23(14-13-21(2)3)17(24)15-26-20/h4-5H,6-16H2,1-3H3
InChIKeyQTKFJMVJWOZNET-UHFFFAOYSA-N
MW363.50 g/mol
LogP1.51
Rot. Bonds4

About 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131689893) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131689893
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN(C)CCN1CC2(CCN(C(=O)C3(C)CC=CCC3)CC2)OCC1=O
InChIInChI=1S/C20H33N3O3/c1-19(7-5-4-6-8-19)18(25)22-11-9-20(10-12-22)16-23(14-13-21(2)3)17(24)15-26-20/h4-5H,6-16H2,1-3H3
InChIKeyQTKFJMVJWOZNET-UHFFFAOYSA-N
XLogP1.51
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 131689893) is 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CN(C)CCN1CC2(CCN(C(=O)C3(C)CC=CCC3)CC2)OCC1=O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QTKFJMVJWOZNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-19(7-5-4-6-8-19)18(25)22-11-9-20(10-12-22)16-23(14-13-21(2)3)17(24)15-26-20/h4-5H,6-16H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 363.50 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131689893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).