10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C26H24Cl2N6O — CID 122694921

IUPAC10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(Cl)cnc(Cl)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C26H24Cl2N6O/c1-15-23(33(2)32-31-15)18-12-20-22(29-13-18)21-19(27)14-30-26(28)25(21)34(20)24(16-6-4-3-5-7-16)17-8-10-35-11-9-17/h3-7,12-14,17,24H,8-11H2,1-2H3/t24-/m1/s1
InChIKeyGYFTZYQIEXJPNP-XMMPIXPASA-N
MW507.43 g/mol
LogP6.01
Rot. Bonds4

About 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122694921) has the molecular formula C26H24Cl2N6O and a molecular weight of 507.43 g/mol. Its IUPAC name is 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122694921
Molecular FormulaC26H24Cl2N6O
Molecular Weight507.43 g/mol
Exact Mass506.14
IUPAC Name10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(Cl)cnc(Cl)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C26H24Cl2N6O/c1-15-23(33(2)32-31-15)18-12-20-22(29-13-18)21-19(27)14-30-26(28)25(21)34(20)24(16-6-4-3-5-7-16)17-8-10-35-11-9-17/h3-7,12-14,17,24H,8-11H2,1-2H3/t24-/m1/s1
InChIKeyGYFTZYQIEXJPNP-XMMPIXPASA-N
XLogP6.01
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122694921) is 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(Cl)cnc(Cl)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is GYFTZYQIEXJPNP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24Cl2N6O/c1-15-23(33(2)32-31-15)18-12-20-22(29-13-18)21-19(27)14-30-26(28)25(21)34(20)24(16-6-4-3-5-7-16)17-8-10-35-11-9-17/h3-7,12-14,17,24H,8-11H2,1-2H3/t24-/m1/s1.
What are the key properties of 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 507.43 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dichloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122694921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).