18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one

C22H29NO2 — CID 142899715

IUPAC18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one
SMILESO=C1c2ccc(O)cc2C23CCCCCC2C1N(CC1CCC1)CC3
InChIInChI=1S/C22H29NO2/c24-16-8-9-17-19(13-16)22-10-3-1-2-7-18(22)20(21(17)25)23(12-11-22)14-15-5-4-6-15/h8-9,13,15,18,20,24H,1-7,10-12,14H2
InChIKeyZJVWMZKYRZAFOD-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.28
Rot. Bonds2

About 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one

18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one (PubChem CID 142899715) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one
PubChem CID142899715
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one
SMILESO=C1c2ccc(O)cc2C23CCCCCC2C1N(CC1CCC1)CC3
InChIInChI=1S/C22H29NO2/c24-16-8-9-17-19(13-16)22-10-3-1-2-7-18(22)20(21(17)25)23(12-11-22)14-15-5-4-6-15/h8-9,13,15,18,20,24H,1-7,10-12,14H2
InChIKeyZJVWMZKYRZAFOD-UHFFFAOYSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,9R,10R)-17-(cyclobutylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 15977465
(1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 15974132
(1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 127025528
(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 11153600
(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 21457301
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
(1S,9S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 71167643
(1R,9R,13S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 50909104
(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
CID 3054740
(1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 160528939
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 139330662
(1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 10427272

Frequently Asked Questions

What is the IUPAC name of 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one?
The IUPAC name of 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one (CID 142899715) is 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one?
The canonical SMILES for 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one is O=C1c2ccc(O)cc2C23CCCCCC2C1N(CC1CCC1)CC3.
What is the InChIKey of 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one?
The InChIKey is ZJVWMZKYRZAFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c24-16-8-9-17-19(13-16)22-10-3-1-2-7-18(22)20(21(17)25)23(12-11-22)14-15-5-4-6-15/h8-9,13,15,18,20,24H,1-7,10-12,14H2.
What are the key properties of 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one?
18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one has a molecular weight of 339.48 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 142899715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).