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

C20H29NO4 — CID 142943163

IUPAC13-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
SMILESC/C=C(\CC12CCN(C)C(Cc3ccc(O)c(O)c31)C2(C)OC)OC
InChIInChI=1S/C20H29NO4/c1-6-14(24-4)12-20-9-10-21(3)16(19(20,2)25-5)11-13-7-8-15(22)18(23)17(13)20/h6-8,16,22-23H,9-12H2,1-5H3/b14-6+
InChIKeySDZGRWMRACRBEA-MKMNVTDBSA-N
MW347.46 g/mol
LogP2.94
Rot. Bonds4

About 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

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 (PubChem CID 142943163) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID142943163
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name13-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
SMILESC/C=C(\CC12CCN(C)C(Cc3ccc(O)c(O)c31)C2(C)OC)OC
InChIInChI=1S/C20H29NO4/c1-6-14(24-4)12-20-9-10-21(3)16(19(20,2)25-5)11-13-7-8-15(22)18(23)17(13)20/h6-8,16,22-23H,9-12H2,1-5H3/b14-6+
InChIKeySDZGRWMRACRBEA-MKMNVTDBSA-N
XLogP2.94
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(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
ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one
CID 170710277
(2R,6R,14S,15R,16R)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 162652544
(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5479908
(4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10453946
tert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-amino-4-oxobutanoate
CID 69122145
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(2-methylpropan-2-yl)oxy]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 129012978
1-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
CID 118930252
16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 59866305
19-(2-hydroxypentan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 518962
(1S,2S,6R,14R,15S,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 58480455
(2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid
CID 69122142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\CC12CCN(C)C(Cc3ccc(O)c(O)c31)C2(C)OC)OC.
What is the InChIKey of 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?
The InChIKey is SDZGRWMRACRBEA-MKMNVTDBSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-14(24-4)12-20-9-10-21(3)16(19(20,2)25-5)11-13-7-8-15(22)18(23)17(13)20/h6-8,16,22-23H,9-12H2,1-5H3/b14-6+.
What are the key properties of 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?
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 has a molecular weight of 347.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142943163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).