2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine

C30H35N7O2 — CID 122694800

IUPAC2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine
SMILESCc1nnn(C)c1-c1cnc2c3ccnc(OCCN(C)C)c3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H35N7O2/c1-20-27(36(4)34-33-20)23-18-25-26(32-19-23)24-10-13-31-30(39-17-14-35(2)3)29(24)37(25)28(21-8-6-5-7-9-21)22-11-15-38-16-12-22/h5-10,13,18-19,22,28H,11-12,14-17H2,1-4H3
InChIKeyQMBXPZXAOTURQQ-UHFFFAOYSA-N
MW525.66 g/mol
LogP4.64
Rot. Bonds8

About 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine

2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine (PubChem CID 122694800) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine
PubChem CID122694800
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine
SMILESCc1nnn(C)c1-c1cnc2c3ccnc(OCCN(C)C)c3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H35N7O2/c1-20-27(36(4)34-33-20)23-18-25-26(32-19-23)24-10-13-31-30(39-17-14-35(2)3)29(24)37(25)28(21-8-6-5-7-9-21)22-11-15-38-16-12-22/h5-10,13,18-19,22,28H,11-12,14-17H2,1-4H3
InChIKeyQMBXPZXAOTURQQ-UHFFFAOYSA-N
XLogP4.64
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine (CID 122694800) is 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine is Cc1nnn(C)c1-c1cnc2c3ccnc(OCCN(C)C)c3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is QMBXPZXAOTURQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-20-27(36(4)34-33-20)23-18-25-26(32-19-23)24-10-13-31-30(39-17-14-35(2)3)29(24)37(25)28(21-8-6-5-7-9-21)22-11-15-38-16-12-22/h5-10,13,18-19,22,28H,11-12,14-17H2,1-4H3.
What are the key properties of 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine?
2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 525.66 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 122694800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).