(1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol

C21H33N3O5S — CID 91274329

IUPAC(1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol
SMILESCOc1ccc2c(c1OC)[C@]1(CCN(C)C)CC(O)N(S(C)(=O)=O)NC=CC1CC2
InChIInChI=1S/C21H33N3O5S/c1-23(2)13-11-21-14-18(25)24(30(5,26)27)22-12-10-16(21)8-6-15-7-9-17(28-3)20(29-4)19(15)21/h7,9-10,12,16,18,22,25H,6,8,11,13-14H2,1-5H3/t16?,18?,21-/m1/s1
InChIKeyWYHAUYWTGIVJLQ-QYGXFBIXSA-N
MW439.58 g/mol
LogP1.46
Rot. Bonds6

About (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol

(1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol (PubChem CID 91274329) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol.

Molecular Properties

Compound Name(1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol
PubChem CID91274329
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Name(1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol
SMILESCOc1ccc2c(c1OC)[C@]1(CCN(C)C)CC(O)N(S(C)(=O)=O)NC=CC1CC2
InChIInChI=1S/C21H33N3O5S/c1-23(2)13-11-21-14-18(25)24(30(5,26)27)22-12-10-16(21)8-6-15-7-9-17(28-3)20(29-4)19(15)21/h7,9-10,12,16,18,22,25H,6,8,11,13-14H2,1-5H3/t16?,18?,21-/m1/s1
InChIKeyWYHAUYWTGIVJLQ-QYGXFBIXSA-N
XLogP1.46
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol with MolForge

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Related Compounds

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CID 82127851
2-(5,6-dimethoxy-9,10-dihydrophenanthren-1-yl)-N,N-dimethylethanamine
CID 125482851
3-(2,3-dimethoxyphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 39445675
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 90590184
5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 10561783
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 108789839
2-(2,3-dimethoxyphenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39404473
(1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 18556206
5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 44667241
1,2-dimethoxy-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-5-ol
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6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexanoic acid
CID 23224897

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol?
The IUPAC name of (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol (CID 91274329) is (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol.
What is the SMILES notation for (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol?
The canonical SMILES for (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol is COc1ccc2c(c1OC)[C@]1(CCN(C)C)CC(O)N(S(C)(=O)=O)NC=CC1CC2.
What is the InChIKey of (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol?
The InChIKey is WYHAUYWTGIVJLQ-QYGXFBIXSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-23(2)13-11-21-14-18(25)24(30(5,26)27)22-12-10-16(21)8-6-15-7-9-17(28-3)20(29-4)19(15)21/h7,9-10,12,16,18,22,25H,6,8,11,13-14H2,1-5H3/t16?,18?,21-/m1/s1.
What are the key properties of (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol?
(1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol has a molecular weight of 439.58 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(dimethylamino)ethyl]-3,4-dimethoxy-14-methylsulfonyl-13,14-diazatricyclo[8.6.0.02,7]hexadeca-2(7),3,5,11-tetraen-15-ol is sourced from PubChem (CID 91274329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).