[1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol

C21H27N7O2 — CID 67065825

IUPAC[1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol
SMILESCC(C)c1nc(-c2cn3c(n2)-c2cnc(N4CCC(CO)CC4)cc2OCC3)n[nH]1
InChIInChI=1S/C21H27N7O2/c1-13(2)19-24-20(26-25-19)16-11-28-7-8-30-17-9-18(22-10-15(17)21(28)23-16)27-5-3-14(12-29)4-6-27/h9-11,13-14,29H,3-8,12H2,1-2H3,(H,24,25,26)
InChIKeyLLUKXAYKBNZAPZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.45
Rot. Bonds4

About [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol

[1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol (PubChem CID 67065825) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol
PubChem CID67065825
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name[1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol
SMILESCC(C)c1nc(-c2cn3c(n2)-c2cnc(N4CCC(CO)CC4)cc2OCC3)n[nH]1
InChIInChI=1S/C21H27N7O2/c1-13(2)19-24-20(26-25-19)16-11-28-7-8-30-17-9-18(22-10-15(17)21(28)23-16)27-5-3-14(12-29)4-6-27/h9-11,13-14,29H,3-8,12H2,1-2H3,(H,24,25,26)
InChIKeyLLUKXAYKBNZAPZ-UHFFFAOYSA-N
XLogP2.45
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol (CID 67065825) is [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol is CC(C)c1nc(-c2cn3c(n2)-c2cnc(N4CCC(CO)CC4)cc2OCC3)n[nH]1.
What is the InChIKey of [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol?
The InChIKey is LLUKXAYKBNZAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-13(2)19-24-20(26-25-19)16-11-28-7-8-30-17-9-18(22-10-15(17)21(28)23-16)27-5-3-14(12-29)4-6-27/h9-11,13-14,29H,3-8,12H2,1-2H3,(H,24,25,26).
What are the key properties of [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol?
[1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol has a molecular weight of 409.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 67065825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).