1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone

C21H32N2O4 — CID 74233798

IUPAC1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccc(OC)cc3)CC2)C(CO)C1
InChIInChI=1S/C21H32N2O4/c1-26-16-20(25)23-12-9-21(18(14-23)15-24)7-10-22(11-8-21)13-17-3-5-19(27-2)6-4-17/h3-6,18,24H,7-16H2,1-2H3
InChIKeyWNKJVILHMHGICV-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.76
Rot. Bonds6

About 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone

1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone (PubChem CID 74233798) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
PubChem CID74233798
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccc(OC)cc3)CC2)C(CO)C1
InChIInChI=1S/C21H32N2O4/c1-26-16-20(25)23-12-9-21(18(14-23)15-24)7-10-22(11-8-21)13-17-3-5-19(27-2)6-4-17/h3-6,18,24H,7-16H2,1-2H3
InChIKeyWNKJVILHMHGICV-UHFFFAOYSA-N
XLogP1.76
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3235224
2-methoxy-1-[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449602
1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
CID 91910427
5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155853740
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
2-methoxy-1-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43747536
methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 97160611
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1,8-diazaspiro[4.5]decane-1-carboxamide
CID 97451347
4-(methoxymethyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]piperidine-4-carboxamide
CID 120645450
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 10562587
1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97453082
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone (CID 74233798) is 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone is COCC(=O)N1CCC2(CCN(Cc3ccc(OC)cc3)CC2)C(CO)C1.
What is the InChIKey of 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone?
The InChIKey is WNKJVILHMHGICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-26-16-20(25)23-12-9-21(18(14-23)15-24)7-10-22(11-8-21)13-17-3-5-19(27-2)6-4-17/h3-6,18,24H,7-16H2,1-2H3.
What are the key properties of 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone?
1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone has a molecular weight of 376.50 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone is sourced from PubChem (CID 74233798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).