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

C₂₁H₃₈ClN₃O₃ — CID 154922290

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 Name: 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride
• PubChem CID: 154922290
• Molecular Formula: C₂₁H₃₈ClN₃O₃
• Molecular Weight: 416.01 g/mol
• Exact Mass: 415.26
• IUPAC Name: 1-[(6S,11R)-2-(4-ethylcyclohexanecarbonyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-8-yl]-2-(methylamino)ethanone;hydrochloride
• SMILES: CCC1CCC(C(=O)N2CCC[C@@]3(CN(C(=O)CNC)CC[C@H]3O)C2)CC1.Cl
• InChI: 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
• InChIKey: VRQLWRAFEOUCTE-IEJUECRHSA-N
• XLogP: 2.05
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.01
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 154922290 — identifiers, structure, computed properties (public domain)

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