8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol

C33H37N7O2 — CID 122694870

IUPAC8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4C5CCC4CC(O)C5)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H37N7O2/c1-20-31(38(2)37-36-20)23-16-28-30(34-19-23)27-10-11-29(39-24-8-9-25(39)18-26(41)17-24)35-33(27)40(28)32(21-6-4-3-5-7-21)22-12-14-42-15-13-22/h3-7,10-11,16,19,22,24-26,32,41H,8-9,12-15,17-18H2,1-2H3
InChIKeyRDCXKDLZFNTLSW-UHFFFAOYSA-N
MW563.71 g/mol
LogP5.20
Rot. Bonds5

About 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol

8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 122694870) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID122694870
Molecular FormulaC33H37N7O2
Molecular Weight563.71 g/mol
Exact Mass563.30
IUPAC Name8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4C5CCC4CC(O)C5)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H37N7O2/c1-20-31(38(2)37-36-20)23-16-28-30(34-19-23)27-10-11-29(39-24-8-9-25(39)18-26(41)17-24)35-33(27)40(28)32(21-6-4-3-5-7-21)22-12-14-42-15-13-22/h3-7,10-11,16,19,22,24-26,32,41H,8-9,12-15,17-18H2,1-2H3
InChIKeyRDCXKDLZFNTLSW-UHFFFAOYSA-N
XLogP5.20
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol (CID 122694870) is 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol is Cc1nnn(C)c1-c1cnc2c3ccc(N4C5CCC4CC(O)C5)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RDCXKDLZFNTLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-20-31(38(2)37-36-20)23-16-28-30(34-19-23)27-10-11-29(39-24-8-9-25(39)18-26(41)17-24)35-33(27)40(28)32(21-6-4-3-5-7-21)22-12-14-42-15-13-22/h3-7,10-11,16,19,22,24-26,32,41H,8-9,12-15,17-18H2,1-2H3.
What are the key properties of 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 563.71 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 122694870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).