(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride

C20H26ClNO2S — CID 70198156

IUPAC(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride
SMILESCCCc1cc2c(s1)CN[C@@H]1CCc3cc(OC)c(OC)cc3[C@@H]21.Cl
InChIInChI=1S/C20H25NO2S.ClH/c1-4-5-13-9-15-19(24-13)11-21-16-7-6-12-8-17(22-2)18(23-3)10-14(12)20(15)16;/h8-10,16,20-21H,4-7,11H2,1-3H3;1H/t16-,20+;/m1./s1
InChIKeyMGLUOZQDZDZWNV-PXPMWPIZSA-N
MW379.95 g/mol
LogP4.69
Rot. Bonds4

About (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride

(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride (PubChem CID 70198156) has the molecular formula C20H26ClNO2S and a molecular weight of 379.95 g/mol. Its IUPAC name is (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride.

Molecular Properties

Compound Name(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride
PubChem CID70198156
Molecular FormulaC20H26ClNO2S
Molecular Weight379.95 g/mol
Exact Mass379.14
IUPAC Name(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride
SMILESCCCc1cc2c(s1)CN[C@@H]1CCc3cc(OC)c(OC)cc3[C@@H]21.Cl
InChIInChI=1S/C20H25NO2S.ClH/c1-4-5-13-9-15-19(24-13)11-21-16-7-6-12-8-17(22-2)18(23-3)10-14(12)20(15)16;/h8-10,16,20-21H,4-7,11H2,1-3H3;1H/t16-,20+;/m1./s1
InChIKeyMGLUOZQDZDZWNV-PXPMWPIZSA-N
XLogP4.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.95
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride with MolForge

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Related Compounds

(1R,10R)-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
CID 10734132
[(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate
CID 10406061
[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate
CID 10238337
(6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride
CID 86613416
(1R,10S)-15-propan-2-yl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
CID 10519435
(6aS,12bR)-4-bromo-10-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridin-11-ol
CID 139760126
N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine
CID 10760804
N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
CID 10598583
2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene
CID 11795335
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene
CID 123438012

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride?
The IUPAC name of (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride (CID 70198156) is (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride.
What is the SMILES notation for (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride?
The canonical SMILES for (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride is CCCc1cc2c(s1)CN[C@@H]1CCc3cc(OC)c(OC)cc3[C@@H]21.Cl.
What is the InChIKey of (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride?
The InChIKey is MGLUOZQDZDZWNV-PXPMWPIZSA-N. The full InChI is InChI=1S/C20H25NO2S.ClH/c1-4-5-13-9-15-19(24-13)11-21-16-7-6-12-8-17(22-2)18(23-3)10-14(12)20(15)16;/h8-10,16,20-21H,4-7,11H2,1-3H3;1H/t16-,20+;/m1./s1.
What are the key properties of (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride?
(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride has a molecular weight of 379.95 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride is sourced from PubChem (CID 70198156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).