(1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane

C21H35NO3 — CID 143631402

IUPAC(1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane
SMILESCCC.CCC[C@]12CCN(C)C(Cc3ccc(O)c(OC)c31)C2(C)O
InChIInChI=1S/C18H27NO3.C3H8/c1-5-8-18-9-10-19(3)14(17(18,2)21)11-12-6-7-13(20)16(22-4)15(12)18;1-3-2/h6-7,14,20-21H,5,8-11H2,1-4H3;3H2,1-2H3/t14?,17?,18-;/m0./s1
InChIKeyPILANSVHEYFIRP-APTBBMNFSA-N
MW349.52 g/mol
LogP3.87
Rot. Bonds3

About (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane

(1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane (PubChem CID 143631402) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane.

Molecular Properties

Compound Name(1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane
PubChem CID143631402
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name(1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane
SMILESCCC.CCC[C@]12CCN(C)C(Cc3ccc(O)c(OC)c31)C2(C)O
InChIInChI=1S/C18H27NO3.C3H8/c1-5-8-18-9-10-19(3)14(17(18,2)21)11-12-6-7-13(20)16(22-4)15(12)18;1-3-2/h6-7,14,20-21H,5,8-11H2,1-4H3;3H2,1-2H3/t14?,17?,18-;/m0./s1
InChIKeyPILANSVHEYFIRP-APTBBMNFSA-N
XLogP3.87
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

13-methoxy-1-[(E)-2-methoxybut-2-enyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,4-diol
CID 142943163
(1R,9S,10R)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162939276
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(1R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679099
(1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol
CID 129087638
(1R,9S,10S)-4-ethoxy-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 3064582
(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456596
(9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol
CID 126635569
1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol
CID 129085492
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(1R,9R,10S,13R)-13-amino-17-(cyclopropylmethyl)-3-methoxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 70829888
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane?
The IUPAC name of (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane (CID 143631402) is (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane.
What is the SMILES notation for (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane?
The canonical SMILES for (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane is CCC.CCC[C@]12CCN(C)C(Cc3ccc(O)c(OC)c31)C2(C)O.
What is the InChIKey of (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane?
The InChIKey is PILANSVHEYFIRP-APTBBMNFSA-N. The full InChI is InChI=1S/C18H27NO3.C3H8/c1-5-8-18-9-10-19(3)14(17(18,2)21)11-12-6-7-13(20)16(22-4)15(12)18;1-3-2/h6-7,14,20-21H,5,8-11H2,1-4H3;3H2,1-2H3/t14?,17?,18-;/m0./s1.
What are the key properties of (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane?
(1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane has a molecular weight of 349.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane is sourced from PubChem (CID 143631402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).