azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride

C62H94ClF6N9O6Si — CID 157179841

IUPACazetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride
SMILESCC1CNC1.CCCCN1CC(O[Si](C)(C)C(C)(C)C)C1.Cc1cc(C(=O)NCCCN2CC(O)C2)nc2c(C(F)(F)F)cc(C3CC3)cc12.Cc1cc(C(=O)NCCCN2CC(O)C2)nc2c(C(F)(F)F)cc(C3CC3)cc12.Cl.OC1CNC1
InChIInChI=1S/2C21H24F3N3O2.C13H29NOSi.C4H9N.C3H7NO.ClH/c2*1-12-7-18(20(29)25-5-2-6-27-10-15(28)11-27)26-19-16(12)8-14(13-3-4-13)9-17(19)21(22,23)24;1-7-8-9-14-10-12(11-14)15-16(5,6)13(2,3)4;1-4-2-5-3-4;5-3-1-4-2-3;/h2*7-9,13,15,28H,2-6,10-11H2,1H3,(H,25,29);12H,7-11H2,1-6H3;4-5H,2-3H2,1H3;3-5H,1-2H2;1H
InChIKeyBUWVJSZPZHFNOA-UHFFFAOYSA-N
MW1239.02 g/mol
LogP9.56
Rot. Bonds17

About azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride

azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride (PubChem CID 157179841) has the molecular formula C62H94ClF6N9O6Si and a molecular weight of 1239.02 g/mol. Its IUPAC name is azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride.

Molecular Properties

Compound Nameazetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride
PubChem CID157179841
Molecular FormulaC62H94ClF6N9O6Si
Molecular Weight1239.02 g/mol
Exact Mass1237.67
IUPAC Nameazetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride
SMILESCC1CNC1.CCCCN1CC(O[Si](C)(C)C(C)(C)C)C1.Cc1cc(C(=O)NCCCN2CC(O)C2)nc2c(C(F)(F)F)cc(C3CC3)cc12.Cc1cc(C(=O)NCCCN2CC(O)C2)nc2c(C(F)(F)F)cc(C3CC3)cc12.Cl.OC1CNC1
InChIInChI=1S/2C21H24F3N3O2.C13H29NOSi.C4H9N.C3H7NO.ClH/c2*1-12-7-18(20(29)25-5-2-6-27-10-15(28)11-27)26-19-16(12)8-14(13-3-4-13)9-17(19)21(22,23)24;1-7-8-9-14-10-12(11-14)15-16(5,6)13(2,3)4;1-4-2-5-3-4;5-3-1-4-2-3;/h2*7-9,13,15,28H,2-6,10-11H2,1H3,(H,25,29);12H,7-11H2,1-6H3;4-5H,2-3H2,1H3;3-5H,1-2H2;1H
InChIKeyBUWVJSZPZHFNOA-UHFFFAOYSA-N
XLogP9.56
TPSA187.68 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001239.02
LogP ≤ 59.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride?
The IUPAC name of azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride (CID 157179841) is azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride.
What is the SMILES notation for azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride?
The canonical SMILES for azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride is CC1CNC1.CCCCN1CC(O[Si](C)(C)C(C)(C)C)C1.Cc1cc(C(=O)NCCCN2CC(O)C2)nc2c(C(F)(F)F)cc(C3CC3)cc12.Cc1cc(C(=O)NCCCN2CC(O)C2)nc2c(C(F)(F)F)cc(C3CC3)cc12.Cl.OC1CNC1.
What is the InChIKey of azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride?
The InChIKey is BUWVJSZPZHFNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24F3N3O2.C13H29NOSi.C4H9N.C3H7NO.ClH/c2*1-12-7-18(20(29)25-5-2-6-27-10-15(28)11-27)26-19-16(12)8-14(13-3-4-13)9-17(19)21(22,23)24;1-7-8-9-14-10-12(11-14)15-16(5,6)13(2,3)4;1-4-2-5-3-4;5-3-1-4-2-3;/h2*7-9,13,15,28H,2-6,10-11H2,1H3,(H,25,29);12H,7-11H2,1-6H3;4-5H,2-3H2,1H3;3-5H,1-2H2;1H.
What are the key properties of azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride?
azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride has a molecular weight of 1239.02 g/mol, XLogP of 9.56, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ol;tert-butyl-(1-butylazetidin-3-yl)oxy-dimethylsilane;bis(6-cyclopropyl-N-[3-(3-hydroxyazetidin-1-yl)propyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide);3-methylazetidine;hydrochloride is sourced from PubChem (CID 157179841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).