(11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

C17H23N3OS — CID 3000843

IUPAC(11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCOc1ccc2[nH]c(=S)n3c2c1CN(CC=C(C)C)[C@@H](C)C3
InChIInChI=1S/C17H23N3OS/c1-11(2)7-8-19-10-13-15(21-4)6-5-14-16(13)20(9-12(19)3)17(22)18-14/h5-7,12H,8-10H2,1-4H3,(H,18,22)/t12-/m0/s1
InChIKeyKVRRUCHBZVUKKH-LBPRGKRZSA-N
MW317.46 g/mol
LogP3.88
Rot. Bonds3

About (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

(11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (PubChem CID 3000843) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.

Molecular Properties

Compound Name(11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
PubChem CID3000843
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCOc1ccc2[nH]c(=S)n3c2c1CN(CC=C(C)C)[C@@H](C)C3
InChIInChI=1S/C17H23N3OS/c1-11(2)7-8-19-10-13-15(21-4)6-5-14-16(13)20(9-12(19)3)17(22)18-14/h5-7,12H,8-10H2,1-4H3,(H,18,22)/t12-/m0/s1
InChIKeyKVRRUCHBZVUKKH-LBPRGKRZSA-N
XLogP3.88
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The IUPAC name of (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (CID 3000843) is (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.
What is the SMILES notation for (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The canonical SMILES for (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is COc1ccc2[nH]c(=S)n3c2c1CN(CC=C(C)C)[C@@H](C)C3.
What is the InChIKey of (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The InChIKey is KVRRUCHBZVUKKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11(2)7-8-19-10-13-15(21-4)6-5-14-16(13)20(9-12(19)3)17(22)18-14/h5-7,12H,8-10H2,1-4H3,(H,18,22)/t12-/m0/s1.
What are the key properties of (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
(11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione has a molecular weight of 317.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is sourced from PubChem (CID 3000843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).