10-chloro-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

C26H25ClN6O — CID 122686519

IUPAC10-chloro-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-c1cnc2c3ccnc(Cl)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C26H25ClN6O/c1-16-23(32(2)31-30-16)19-14-21-22(29-15-19)20-8-11-28-26(27)25(20)33(21)24(17-6-4-3-5-7-17)18-9-12-34-13-10-18/h3-8,11,14-15,18,24H,9-10,12-13H2,1-2H3/t24-/m1/s1
InChIKeyKXENWSFVHRQDJM-XMMPIXPASA-N
MW472.98 g/mol
LogP5.36
Rot. Bonds4

About 10-chloro-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-chloro-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 122686519) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is 10-chloro-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-chloro-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 CID122686519
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC Name10-chloro-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-c1cnc2c3ccnc(Cl)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C26H25ClN6O/c1-16-23(32(2)31-30-16)19-14-21-22(29-15-19)20-8-11-28-26(27)25(20)33(21)24(17-6-4-3-5-7-17)18-9-12-34-13-10-18/h3-8,11,14-15,18,24H,9-10,12-13H2,1-2H3/t24-/m1/s1
InChIKeyKXENWSFVHRQDJM-XMMPIXPASA-N
XLogP5.36
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-chloro-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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Related Compounds

CID 137448679
CID 137448679
2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164618768
2-[6-chloro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697673
US9725449, Example 29
CID 122686590
US10174024, Example 72
CID 122689884
US10174024, Example 71
CID 122689914
US9725449, Example 134
CID 122694852
US9725449, Example 278
CID 122694905
US9725449, Example 302
CID 122694924
US10683290, Example 25
CID 134485952
US10174024, Example 65
CID 138374969
(S)-8-(1,4-Dimethyl-1H-1,2,3-triazol-5-yl)-3-methyl-6-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-3,6-dihydropyrido[2',3':4,5]pyrrolo[3,2-e]indazole
CID 137448670

Frequently Asked Questions

What is the IUPAC name of 10-chloro-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-chloro-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 122686519) is 10-chloro-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-chloro-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-chloro-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-c1cnc2c3ccnc(Cl)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 10-chloro-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 KXENWSFVHRQDJM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-16-23(32(2)31-30-16)19-14-21-22(29-15-19)20-8-11-28-26(27)25(20)33(21)24(17-6-4-3-5-7-17)18-9-12-34-13-10-18/h3-8,11,14-15,18,24H,9-10,12-13H2,1-2H3/t24-/m1/s1.
What are the key properties of 10-chloro-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-chloro-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 472.98 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-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 122686519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).