2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C46H48N10O3 — CID 67216349

About 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 67216349) has the molecular formula C46H48N10O3 and a molecular weight of 788.96 g/mol. Its IUPAC name is 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
• PubChem CID: 67216349
• Molecular Formula: C46H48N10O3
• Molecular Weight: 788.96 g/mol
• Exact Mass: 788.39
• IUPAC Name: 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
• SMILES: CC(C)(O)c1ccc(-c2nc(-c3cccnc3CO)n3c2cnc2[nH]ccc23)cc1.CC(C)(O)c1ccc(-c2nc(CC3CCNCC3)n3c2cnc2[nH]ccc23)cc1
• InChI: InChI=1S/C23H21N5O2.C23H27N5O/c1-23(2,30)15-7-5-14(6-8-15)20-19-12-26-21-18(9-11-25-21)28(19)22(27-20)16-4-3-10-24-17(16)13-29;1-23(2,29)17-5-3-16(4-6-17)21-19-14-26-22-18(9-12-25-22)28(19)20(27-21)13-15-7-10-24-11-8-15/h3-12,25,29-30H,13H2,1-2H3;3-6,9,12,14-15,24-25,29H,7-8,10-11,13H2,1-2H3
• InChIKey: FCLVSKQGGNADSY-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 177.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	788.96
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 67216349) is 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2nc(-c3cccnc3CO)n3c2cnc2[nH]ccc23)cc1.CC(C)(O)c1ccc(-c2nc(CC3CCNCC3)n3c2cnc2[nH]ccc23)cc1.

What is the InChIKey of 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?

The InChIKey is FCLVSKQGGNADSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2.C23H27N5O/c1-23(2,30)15-7-5-14(6-8-15)20-19-12-26-21-18(9-11-25-21)28(19)22(27-20)16-4-3-10-24-17(16)13-29;1-23(2,29)17-5-3-16(4-6-17)21-19-14-26-22-18(9-12-25-22)28(19)20(27-21)13-15-7-10-24-11-8-15/h3-12,25,29-30H,13H2,1-2H3;3-6,9,12,14-15,24-25,29H,7-8,10-11,13H2,1-2H3.

What are the key properties of 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?

2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 788.96 g/mol, XLogP of 7.31, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[4-[12-(piperidin-4-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 67216349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).