4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride

C22H35ClN4O — CID 166132583

IUPAC4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCNCC4)C3)cc2)CC1.Cl
InChIInChI=1S/C22H34N4O.ClH/c1-21(2)9-13-25(14-10-21)15-18-3-5-19(6-4-18)26-16-20(27)24-22(17-26)7-11-23-12-8-22;/h3-6,23H,7-17H2,1-2H3,(H,24,27);1H
InChIKeyNLGLDAKZJWPMSK-UHFFFAOYSA-N
MW407.00 g/mol
LogP2.79
Rot. Bonds3

About 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride

4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride (PubChem CID 166132583) has the molecular formula C22H35ClN4O and a molecular weight of 407.00 g/mol. Its IUPAC name is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride
PubChem CID166132583
Molecular FormulaC22H35ClN4O
Molecular Weight407.00 g/mol
Exact Mass406.25
IUPAC Name4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCNCC4)C3)cc2)CC1.Cl
InChIInChI=1S/C22H34N4O.ClH/c1-21(2)9-13-25(14-10-21)15-18-3-5-19(6-4-18)26-16-20(27)24-22(17-26)7-11-23-12-8-22;/h3-6,23H,7-17H2,1-2H3,(H,24,27);1H
InChIKeyNLGLDAKZJWPMSK-UHFFFAOYSA-N
XLogP2.79
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride?
The IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride (CID 166132583) is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride.
What is the SMILES notation for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride?
The canonical SMILES for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride is CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCNCC4)C3)cc2)CC1.Cl.
What is the InChIKey of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride?
The InChIKey is NLGLDAKZJWPMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.ClH/c1-21(2)9-13-25(14-10-21)15-18-3-5-19(6-4-18)26-16-20(27)24-22(17-26)7-11-23-12-8-22;/h3-6,23H,7-17H2,1-2H3,(H,24,27);1H.
What are the key properties of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride?
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride has a molecular weight of 407.00 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride is sourced from PubChem (CID 166132583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).