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

C29H33N7O2 — CID 122694960

IUPAC2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
SMILESCc1cccnc1C(C1CCOCC1)n1c2cc(-c3c(C)nnn3C)ncc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C29H33N7O2/c1-17-7-6-10-30-25(17)28(19-8-11-38-12-9-19)36-23-14-22(27-18(2)33-34-35(27)5)31-16-21(23)26-24(36)13-20(15-32-26)29(3,4)37/h6-7,10,13-16,19,28,37H,8-9,11-12H2,1-5H3
InChIKeyGYBAIRJLELCGHC-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.64
Rot. Bonds5

About 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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 122694960) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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 CID122694960
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
SMILESCc1cccnc1C(C1CCOCC1)n1c2cc(-c3c(C)nnn3C)ncc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C29H33N7O2/c1-17-7-6-10-30-25(17)28(19-8-11-38-12-9-19)36-23-14-22(27-18(2)33-34-35(27)5)31-16-21(23)26-24(36)13-20(15-32-26)29(3,4)37/h6-7,10,13-16,19,28,37H,8-9,11-12H2,1-5H3
InChIKeyGYBAIRJLELCGHC-UHFFFAOYSA-N
XLogP4.64
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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 122694960) is 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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 Cc1cccnc1C(C1CCOCC1)n1c2cc(-c3c(C)nnn3C)ncc2c2ncc(C(C)(C)O)cc21.
What is the InChIKey of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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 GYBAIRJLELCGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-17-7-6-10-30-25(17)28(19-8-11-38-12-9-19)36-23-14-22(27-18(2)33-34-35(27)5)31-16-21(23)26-24(36)13-20(15-32-26)29(3,4)37/h6-7,10,13-16,19,28,37H,8-9,11-12H2,1-5H3.
What are the key properties of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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 511.63 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-methyl-2-pyridinyl)-(oxan-4-yl)methyl]-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 122694960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).