N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C25H31N3O3S — CID 11510760

IUPACN-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(Cc2cccs2)C3=O)o1
InChIInChI=1S/C25H31N3O3S/c1-17-13-20-22(31-17)14-21-23(29)28(15-19-11-8-12-32-19)25(2,16-27(20)21)24(30)26-18-9-6-4-3-5-7-10-18/h8,11-14,18H,3-7,9-10,15-16H2,1-2H3,(H,26,30)
InChIKeyCMMYLDMZZLQHPC-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.25
Rot. Bonds4

About N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 11510760) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID11510760
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(Cc2cccs2)C3=O)o1
InChIInChI=1S/C25H31N3O3S/c1-17-13-20-22(31-17)14-21-23(29)28(15-19-11-8-12-32-19)25(2,16-27(20)21)24(30)26-18-9-6-4-3-5-7-10-18/h8,11-14,18H,3-7,9-10,15-16H2,1-2H3,(H,26,30)
InChIKeyCMMYLDMZZLQHPC-UHFFFAOYSA-N
XLogP5.25
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 11510760) is N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(Cc2cccs2)C3=O)o1.
What is the InChIKey of N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is CMMYLDMZZLQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-17-13-20-22(31-17)14-21-23(29)28(15-19-11-8-12-32-19)25(2,16-27(20)21)24(30)26-18-9-6-4-3-5-7-10-18/h8,11-14,18H,3-7,9-10,15-16H2,1-2H3,(H,26,30).
What are the key properties of N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 11510760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).