4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

C19H23N7O — CID 58204821

IUPAC4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N3CCCC3)cc1OCC2
InChIInChI=1S/C19H23N7O/c1-13(2)26-19(21-12-22-26)15-11-25-7-8-27-16-9-17(24-5-3-4-6-24)20-10-14(16)18(25)23-15/h9-13H,3-8H2,1-2H3
InChIKeyZPKQQRVJYJQHTB-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.78
Rot. Bonds3

About 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (PubChem CID 58204821) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.

Molecular Properties

Compound Name4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
PubChem CID58204821
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N3CCCC3)cc1OCC2
InChIInChI=1S/C19H23N7O/c1-13(2)26-19(21-12-22-26)15-11-25-7-8-27-16-9-17(24-5-3-4-6-24)20-10-14(16)18(25)23-15/h9-13H,3-8H2,1-2H3
InChIKeyZPKQQRVJYJQHTB-UHFFFAOYSA-N
XLogP2.78
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The IUPAC name of 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (CID 58204821) is 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.
What is the SMILES notation for 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The canonical SMILES for 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N3CCCC3)cc1OCC2.
What is the InChIKey of 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The InChIKey is ZPKQQRVJYJQHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-13(2)26-19(21-12-22-26)15-11-25-7-8-27-16-9-17(24-5-3-4-6-24)20-10-14(16)18(25)23-15/h9-13H,3-8H2,1-2H3.
What are the key properties of 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene has a molecular weight of 365.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-12-pyrrolidin-1-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is sourced from PubChem (CID 58204821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).