(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C22H26N2O4S — CID 98352645

IUPAC(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1ccc(CCN2C(=S)N[C@H]3C[C@@]2(C)Oc2c(OC)cccc23)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-22-13-16(15-6-5-7-18(26-3)20(15)28-22)23-21(29)24(22)11-10-14-8-9-17(25-2)19(12-14)27-4/h5-9,12,16H,10-11,13H2,1-4H3,(H,23,29)/t16-,22+/m0/s1
InChIKeySJJOMDYCHYKCKL-KSFYIVLOSA-N
MW414.53 g/mol
LogP3.68
Rot. Bonds6

About (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 98352645) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID98352645
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1ccc(CCN2C(=S)N[C@H]3C[C@@]2(C)Oc2c(OC)cccc23)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-22-13-16(15-6-5-7-18(26-3)20(15)28-22)23-21(29)24(22)11-10-14-8-9-17(25-2)19(12-14)27-4/h5-9,12,16H,10-11,13H2,1-4H3,(H,23,29)/t16-,22+/m0/s1
InChIKeySJJOMDYCHYKCKL-KSFYIVLOSA-N
XLogP3.68
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione with MolForge

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Related Compounds

(1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98177197
6-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460520
10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4075791
(1S,9R)-4-bromo-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352912
(1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 41098696
6-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460289
(1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 51506819
(1S,9R)-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 98177190
(1S,9S)-10-(2-ethoxyphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 42585697
6-methoxy-9-methyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460291
(1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 11900872
6-methoxy-9-methyl-10-(pyridin-3-ylmethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 167912625

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 98352645) is (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is COc1ccc(CCN2C(=S)N[C@H]3C[C@@]2(C)Oc2c(OC)cccc23)cc1OC.
What is the InChIKey of (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is SJJOMDYCHYKCKL-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-22-13-16(15-6-5-7-18(26-3)20(15)28-22)23-21(29)24(22)11-10-14-8-9-17(25-2)19(12-14)27-4/h5-9,12,16H,10-11,13H2,1-4H3,(H,23,29)/t16-,22+/m0/s1.
What are the key properties of (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 414.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 98352645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).