4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

C29H30N4O5S — CID 122686413

IUPAC4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C29H30N4O5S/c1-17-24(18(2)38-32-17)21-14-22-26(30-15-21)25-28(23(39(4,34)35)16-31-29(25)36-3)33(22)27(19-8-6-5-7-9-19)20-10-12-37-13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3/t27-/m1/s1
InChIKeyWVTQBGXYSXTQGC-HHHXNRCGSA-N
MW546.65 g/mol
LogP5.28
Rot. Bonds6

About 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122686413) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122686413
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Name4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C29H30N4O5S/c1-17-24(18(2)38-32-17)21-14-22-26(30-15-21)25-28(23(39(4,34)35)16-31-29(25)36-3)33(22)27(19-8-6-5-7-9-19)20-10-12-37-13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3/t27-/m1/s1
InChIKeyWVTQBGXYSXTQGC-HHHXNRCGSA-N
XLogP5.28
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122686413) is 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is COc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccccc1)C1CCOCC1.
What is the InChIKey of 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is WVTQBGXYSXTQGC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-17-24(18(2)38-32-17)21-14-22-26(30-15-21)25-28(23(39(4,34)35)16-31-29(25)36-3)33(22)27(19-8-6-5-7-9-19)20-10-12-37-13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3/t27-/m1/s1.
What are the key properties of 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 546.65 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-methoxy-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122686413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).