(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C24H33NO2 — CID 14698149

IUPAC(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1C(C)C(C)C(=O)C3
InChIInChI=1S/C24H33NO2/c1-15-16(2)23-21-11-18-7-8-19(27-3)12-20(18)24(23,13-22(15)26)9-10-25(21)14-17-5-4-6-17/h7-8,12,15-17,21,23H,4-6,9-11,13-14H2,1-3H3/t15?,16?,21-,23+,24-/m1/s1
InChIKeyTXKQIJMFIKPRKR-HDXVSPMISA-N
MW367.53 g/mol
LogP4.22
Rot. Bonds3

About (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 14698149) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID14698149
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1C(C)C(C)C(=O)C3
InChIInChI=1S/C24H33NO2/c1-15-16(2)23-21-11-18-7-8-19(27-3)12-20(18)24(23,13-22(15)26)9-10-25(21)14-17-5-4-6-17/h7-8,12,15-17,21,23H,4-6,9-11,13-14H2,1-3H3/t15?,16?,21-,23+,24-/m1/s1
InChIKeyTXKQIJMFIKPRKR-HDXVSPMISA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

17-(cyclobutylmethyl)-4-methoxy-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15573142
(1S,4R,9R,10R,11R)-21-(cyclopropylmethyl)-16-methoxy-21-azahexacyclo[9.7.3.25,8.01,10.04,9.013,18]tricosa-13(18),14,16-trien-3-one
CID 90255379
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877964
(1S,9R,10R,11R,12S)-4-methoxy-11,12-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
CID 88753877
(1R,9R,11S)-17-(cyclopropylmethyl)-11-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877943
(9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 126581700
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
CID 123163241
(1S,9R,10R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 22812784
(1R,9R,10S,11S)-17-(cyclobutylmethyl)-4,10-dimethoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70568831
(1S,9R,10R,12S)-17-(cyclobutylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737784

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 14698149) is (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1C(C)C(C)C(=O)C3.
What is the InChIKey of (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is TXKQIJMFIKPRKR-HDXVSPMISA-N. The full InChI is InChI=1S/C24H33NO2/c1-15-16(2)23-21-11-18-7-8-19(27-3)12-20(18)24(23,13-22(15)26)9-10-25(21)14-17-5-4-6-17/h7-8,12,15-17,21,23H,4-6,9-11,13-14H2,1-3H3/t15?,16?,21-,23+,24-/m1/s1.
What are the key properties of (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 367.53 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 14698149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).