1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol

C16H26N2O3 — CID 131949611

IUPAC1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol
SMILESCc1ncc(CO)c(CN2CCC(O)CC(C)(C)C2)c1O
InChIInChI=1S/C16H26N2O3/c1-11-15(21)14(12(9-19)7-17-11)8-18-5-4-13(20)6-16(2,3)10-18/h7,13,19-21H,4-6,8-10H2,1-3H3
InChIKeyGTLJQIHQAIACIZ-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.57
Rot. Bonds3

About 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol

1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol (PubChem CID 131949611) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol.

Molecular Properties

Compound Name1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol
PubChem CID131949611
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol
SMILESCc1ncc(CO)c(CN2CCC(O)CC(C)(C)C2)c1O
InChIInChI=1S/C16H26N2O3/c1-11-15(21)14(12(9-19)7-17-11)8-18-5-4-13(20)6-16(2,3)10-18/h7,13,19-21H,4-6,8-10H2,1-3H3
InChIKeyGTLJQIHQAIACIZ-UHFFFAOYSA-N
XLogP1.57
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(hydroxymethyl)-2-methyl-4-[(3-propoxypiperidin-1-yl)methyl]pyridin-3-ol
CID 131922976
N-benzyl-N-ethyl-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]piperidine-4-carboxamide
CID 131908589
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
(3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133124091
5-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 139402352
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol
CID 131915575
8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70783606
1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134790743
4-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 56705612
4-[[(2-hydroxycyclohexyl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686378
1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol
CID 131905273
(1R)-1-[5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 99998546

Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol?
The IUPAC name of 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol (CID 131949611) is 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol.
What is the SMILES notation for 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol?
The canonical SMILES for 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol is Cc1ncc(CO)c(CN2CCC(O)CC(C)(C)C2)c1O.
What is the InChIKey of 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol?
The InChIKey is GTLJQIHQAIACIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11-15(21)14(12(9-19)7-17-11)8-18-5-4-13(20)6-16(2,3)10-18/h7,13,19-21H,4-6,8-10H2,1-3H3.
What are the key properties of 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol?
1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol has a molecular weight of 294.40 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol is sourced from PubChem (CID 131949611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).