2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol

C27H30N6O — CID 122694962

IUPAC2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
SMILESCCCC(c1ccccc1)n1c2cc(-c3c(C)nnn3C)ncc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C27H30N6O/c1-6-10-22(18-11-8-7-9-12-18)33-23-14-21(26-17(2)30-31-32(26)5)28-16-20(23)25-24(33)13-19(15-29-25)27(3,4)34/h7-9,11-16,22,34H,6,10H2,1-5H3
InChIKeyWCAGWDZHTLUHHZ-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.31
Rot. Bonds6

About 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol

2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol (PubChem CID 122694962) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
PubChem CID122694962
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
SMILESCCCC(c1ccccc1)n1c2cc(-c3c(C)nnn3C)ncc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C27H30N6O/c1-6-10-22(18-11-8-7-9-12-18)33-23-14-21(26-17(2)30-31-32(26)5)28-16-20(23)25-24(33)13-19(15-29-25)27(3,4)34/h7-9,11-16,22,34H,6,10H2,1-5H3
InChIKeyWCAGWDZHTLUHHZ-UHFFFAOYSA-N
XLogP5.31
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
The IUPAC name of 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol (CID 122694962) is 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
The canonical SMILES for 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol is CCCC(c1ccccc1)n1c2cc(-c3c(C)nnn3C)ncc2c2ncc(C(C)(C)O)cc21.
What is the InChIKey of 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
The InChIKey is WCAGWDZHTLUHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-6-10-22(18-11-8-7-9-12-18)33-23-14-21(26-17(2)30-31-32(26)5)28-16-20(23)25-24(33)13-19(15-29-25)27(3,4)34/h7-9,11-16,22,34H,6,10H2,1-5H3.
What are the key properties of 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol has a molecular weight of 454.58 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3,5-dimethyltriazol-4-yl)-8-(1-phenylbutyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol is sourced from PubChem (CID 122694962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).