1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride

C21H38ClN3O3 — CID 154922290

IUPAC1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCCC1CCC(C(=O)N2CCC[C@@]3(CN(C(=O)CNC)CC[C@H]3O)C2)CC1.Cl
InChIInChI=1S/C21H37N3O3.ClH/c1-3-16-5-7-17(8-6-16)20(27)24-11-4-10-21(15-24)14-23(12-9-18(21)25)19(26)13-22-2;/h16-18,22,25H,3-15H2,1-2H3;1H/t16?,17?,18-,21-;/m1./s1
InChIKeyVRQLWRAFEOUCTE-IEJUECRHSA-N
MW416.01 g/mol
LogP2.05
Rot. Bonds4

About 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride

1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 154922290) has the molecular formula C21H38ClN3O3 and a molecular weight of 416.01 g/mol. Its IUPAC name is 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID154922290
Molecular FormulaC21H38ClN3O3
Molecular Weight416.01 g/mol
Exact Mass415.26
IUPAC Name1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCCC1CCC(C(=O)N2CCC[C@@]3(CN(C(=O)CNC)CC[C@H]3O)C2)CC1.Cl
InChIInChI=1S/C21H37N3O3.ClH/c1-3-16-5-7-17(8-6-16)20(27)24-11-4-10-21(15-24)14-23(12-9-18(21)25)19(26)13-22-2;/h16-18,22,25H,3-15H2,1-2H3;1H/t16?,17?,18-,21-;/m1./s1
InChIKeyVRQLWRAFEOUCTE-IEJUECRHSA-N
XLogP2.05
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride (CID 154922290) is 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride is CCC1CCC(C(=O)N2CCC[C@@]3(CN(C(=O)CNC)CC[C@H]3O)C2)CC1.Cl.
What is the InChIKey of 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is VRQLWRAFEOUCTE-IEJUECRHSA-N. The full InChI is InChI=1S/C21H37N3O3.ClH/c1-3-16-5-7-17(8-6-16)20(27)24-11-4-10-21(15-24)14-23(12-9-18(21)25)19(26)13-22-2;/h16-18,22,25H,3-15H2,1-2H3;1H/t16?,17?,18-,21-;/m1./s1.
What are the key properties of 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride?
1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 416.01 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 154922290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).