6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol

C21H31NO3 — CID 142368063

IUPAC6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol
SMILESCOC1CC(Oc2ccc(C#CC(C)(C)CC(C)(C)CO)nc2C)C1
InChIInChI=1S/C21H31NO3/c1-15-19(25-18-11-17(12-18)24-6)8-7-16(22-15)9-10-20(2,3)13-21(4,5)14-23/h7-8,17-18,23H,11-14H2,1-6H3
InChIKeyJWRVPCRBSJAOHM-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.73
Rot. Bonds6

About 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol

6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol (PubChem CID 142368063) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol.

Molecular Properties

Compound Name6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol
PubChem CID142368063
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol
SMILESCOC1CC(Oc2ccc(C#CC(C)(C)CC(C)(C)CO)nc2C)C1
InChIInChI=1S/C21H31NO3/c1-15-19(25-18-11-17(12-18)24-6)8-7-16(22-15)9-10-20(2,3)13-21(4,5)14-23/h7-8,17-18,23H,11-14H2,1-6H3
InChIKeyJWRVPCRBSJAOHM-UHFFFAOYSA-N
XLogP3.73
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol with MolForge

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Related Compounds

ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene
CID 142368868
2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine
CID 142386312
N-[[3-(3-methoxycyclohexyl)oxy-6-methyl-2-pyridinyl]methyl]ethanamine
CID 79150743
1-[3-(3-methoxycyclobutyl)oxy-2-pyridinyl]-N,N-dimethylmethanamine
CID 167458700
2-[3-(3-methoxycyclohexyl)oxy-6-methyl-2-pyridinyl]ethanamine
CID 79169570
1,3,5-trimethoxycyclohexane
CID 547415
1-(chloromethyl)-3-methoxycyclobutane
CID 106824609
4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene
CID 66344077
(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259275
propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 53492466
5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile
CID 170976304
3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol
CID 64731120

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol?
The IUPAC name of 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol (CID 142368063) is 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol.
What is the SMILES notation for 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol?
The canonical SMILES for 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol is COC1CC(Oc2ccc(C#CC(C)(C)CC(C)(C)CO)nc2C)C1.
What is the InChIKey of 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol?
The InChIKey is JWRVPCRBSJAOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-15-19(25-18-11-17(12-18)24-6)8-7-16(22-15)9-10-20(2,3)13-21(4,5)14-23/h7-8,17-18,23H,11-14H2,1-6H3.
What are the key properties of 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol?
6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol has a molecular weight of 345.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol is sourced from PubChem (CID 142368063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).