N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide

C27H28N4O4S — CID 69190926

IUPACN,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide
SMILESCNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIInChI=1S/C27H28N4O4S/c1-18-8-7-15-31(36(3,33)34)24-17-30-23(16-22(18)24)25(27(32)28-2)26(29-30)19-11-13-21(14-12-19)35-20-9-5-4-6-10-20/h4-6,9-14,16-18H,7-8,15H2,1-3H3,(H,28,32)
InChIKeyAFLRGDVNIQADSE-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.82
Rot. Bonds5

About N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide

N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide (PubChem CID 69190926) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound NameN,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide
PubChem CID69190926
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC NameN,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide
SMILESCNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIInChI=1S/C27H28N4O4S/c1-18-8-7-15-31(36(3,33)34)24-17-30-23(16-22(18)24)25(27(32)28-2)26(29-30)19-11-13-21(14-12-19)35-20-9-5-4-6-10-20/h4-6,9-14,16-18H,7-8,15H2,1-3H3,(H,28,32)
InChIKeyAFLRGDVNIQADSE-UHFFFAOYSA-N
XLogP4.82
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide?
The IUPAC name of N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide (CID 69190926) is N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide.
What is the SMILES notation for N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide?
The canonical SMILES for N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide is CNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2cc3c(cc12)C(C)CCCN3S(C)(=O)=O.
What is the InChIKey of N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide?
The InChIKey is AFLRGDVNIQADSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-18-8-7-15-31(36(3,33)34)24-17-30-23(16-22(18)24)25(27(32)28-2)26(29-30)19-11-13-21(14-12-19)35-20-9-5-4-6-10-20/h4-6,9-14,16-18H,7-8,15H2,1-3H3,(H,28,32).
What are the key properties of N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide?
N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,10-dimethyl-14-methylsulfonyl-5-(4-phenoxyphenyl)-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 69190926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).