11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C26H27N3O4S — CID 11648613

IUPAC11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(CN(C)c2nc3sc4c(c3c(=O)o2)CCN(Cc2ccccc2)C4)cc1OC
InChIInChI=1S/C26H27N3O4S/c1-28(14-18-9-10-20(31-2)21(13-18)32-3)26-27-24-23(25(30)33-26)19-11-12-29(16-22(19)34-24)15-17-7-5-4-6-8-17/h4-10,13H,11-12,14-16H2,1-3H3
InChIKeyLPYHCNUDPSUTOZ-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.46
Rot. Bonds7

About 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 11648613) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID11648613
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(CN(C)c2nc3sc4c(c3c(=O)o2)CCN(Cc2ccccc2)C4)cc1OC
InChIInChI=1S/C26H27N3O4S/c1-28(14-18-9-10-20(31-2)21(13-18)32-3)26-27-24-23(25(30)33-26)19-11-12-29(16-22(19)34-24)15-17-7-5-4-6-8-17/h4-10,13H,11-12,14-16H2,1-3H3
InChIKeyLPYHCNUDPSUTOZ-UHFFFAOYSA-N
XLogP4.46
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 11648613) is 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(CN(C)c2nc3sc4c(c3c(=O)o2)CCN(Cc2ccccc2)C4)cc1OC.
What is the InChIKey of 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is LPYHCNUDPSUTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-28(14-18-9-10-20(31-2)21(13-18)32-3)26-27-24-23(25(30)33-26)19-11-12-29(16-22(19)34-24)15-17-7-5-4-6-8-17/h4-10,13H,11-12,14-16H2,1-3H3.
What are the key properties of 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 477.59 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 11648613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).