6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C19H27N3O4S — CID 4531684

IUPAC6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOCCCN1C(=S)NC2c3cccc(OC)c3OC1(C)C2C(=O)N(C)C
InChIInChI=1S/C19H27N3O4S/c1-19-14(17(23)21(2)3)15(20-18(27)22(19)10-7-11-24-4)12-8-6-9-13(25-5)16(12)26-19/h6,8-9,14-15H,7,10-11H2,1-5H3,(H,20,27)
InChIKeyPDIJLKUJGZOLHE-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.78
Rot. Bonds6

About 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 4531684) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID4531684
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOCCCN1C(=S)NC2c3cccc(OC)c3OC1(C)C2C(=O)N(C)C
InChIInChI=1S/C19H27N3O4S/c1-19-14(17(23)21(2)3)15(20-18(27)22(19)10-7-11-24-4)12-8-6-9-13(25-5)16(12)26-19/h6,8-9,14-15H,7,10-11H2,1-5H3,(H,20,27)
InChIKeyPDIJLKUJGZOLHE-UHFFFAOYSA-N
XLogP1.78
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 4531684) is 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COCCCN1C(=S)NC2c3cccc(OC)c3OC1(C)C2C(=O)N(C)C.
What is the InChIKey of 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is PDIJLKUJGZOLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19-14(17(23)21(2)3)15(20-18(27)22(19)10-7-11-24-4)12-8-6-9-13(25-5)16(12)26-19/h6,8-9,14-15H,7,10-11H2,1-5H3,(H,20,27).
What are the key properties of 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-10-(3-methoxypropyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 4531684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).