2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol

C26H26ClN7O3 — CID 122694931

IUPAC2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol
SMILESCOc1nc(Cl)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1O)C1CCOCC1
InChIInChI=1S/C26H26ClN7O3/c1-14-24(33(2)32-31-14)16-11-18-22(29-13-16)21-17(12-20(27)30-26(21)36-3)34(18)25(15-6-9-37-10-7-15)23-19(35)5-4-8-28-23/h4-5,8,11-13,15,25,35H,6-7,9-10H2,1-3H3
InChIKeySGKNVDGFEFVGKD-UHFFFAOYSA-N
MW519.99 g/mol
LogP4.47
Rot. Bonds5

About 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol

2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol (PubChem CID 122694931) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol
PubChem CID122694931
Molecular FormulaC26H26ClN7O3
Molecular Weight519.99 g/mol
Exact Mass519.18
IUPAC Name2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol
SMILESCOc1nc(Cl)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1O)C1CCOCC1
InChIInChI=1S/C26H26ClN7O3/c1-14-24(33(2)32-31-14)16-11-18-22(29-13-16)21-17(12-20(27)30-26(21)36-3)34(18)25(15-6-9-37-10-7-15)23-19(35)5-4-8-28-23/h4-5,8,11-13,15,25,35H,6-7,9-10H2,1-3H3
InChIKeySGKNVDGFEFVGKD-UHFFFAOYSA-N
XLogP4.47
TPSA113.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol?
The IUPAC name of 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol (CID 122694931) is 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol.
What is the SMILES notation for 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol?
The canonical SMILES for 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol is COc1nc(Cl)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1O)C1CCOCC1.
What is the InChIKey of 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol?
The InChIKey is SGKNVDGFEFVGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-14-24(33(2)32-31-14)16-11-18-22(29-13-16)21-17(12-20(27)30-26(21)36-3)34(18)25(15-6-9-37-10-7-15)23-19(35)5-4-8-28-23/h4-5,8,11-13,15,25,35H,6-7,9-10H2,1-3H3.
What are the key properties of 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol?
2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol has a molecular weight of 519.99 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-chloro-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-(oxan-4-yl)methyl]pyridin-3-ol is sourced from PubChem (CID 122694931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).