(1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

C21H27NO2S — CID 118717797

IUPAC(1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)(C)C)cc3CN1CC2
InChIInChI=1S/C21H27NO2S/c1-21(2,3)11-15-7-14-12-22-6-5-13-8-19(24-4)18(23)9-16(13)17(22)10-20(14)25-15/h7-9,17,23H,5-6,10-12H2,1-4H3/t17-/m0/s1
InChIKeyUBEYCBQVUSZUDM-KRWDZBQOSA-N
MW357.52 g/mol
LogP4.71
Rot. Bonds2

About (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

(1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (PubChem CID 118717797) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.

Molecular Properties

Compound Name(1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID118717797
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)(C)C)cc3CN1CC2
InChIInChI=1S/C21H27NO2S/c1-21(2,3)11-15-7-14-12-22-6-5-13-8-19(24-4)18(23)9-16(13)17(22)10-20(14)25-15/h7-9,17,23H,5-6,10-12H2,1-4H3/t17-/m0/s1
InChIKeyUBEYCBQVUSZUDM-KRWDZBQOSA-N
XLogP4.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol with MolForge

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Related Compounds

14-[(dimethylamino)methyl]-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123253556
5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123619961
(1S)-14-(2-hydroxyethyl)-5-methoxy-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol
CID 130387344
(1S)-14-[(dimethylamino)methyl]-5-methoxy-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol
CID 130387387
5,14-dimethoxy-15-oxa-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123274771
(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 118477563
(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
CID 72700314
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 70692656
(1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene
CID 166932839
9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
CID 78011274

Frequently Asked Questions

What is the IUPAC name of (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The IUPAC name of (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 118717797) is (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.
What is the SMILES notation for (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The canonical SMILES for (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is COc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)(C)C)cc3CN1CC2.
What is the InChIKey of (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The InChIKey is UBEYCBQVUSZUDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-21(2,3)11-15-7-14-12-22-6-5-13-8-19(24-4)18(23)9-16(13)17(22)10-20(14)25-15/h7-9,17,23H,5-6,10-12H2,1-4H3/t17-/m0/s1.
What are the key properties of (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
(1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol has a molecular weight of 357.52 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is sourced from PubChem (CID 118717797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).