12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

C56H56N12O6 — CID 137127915

About 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (PubChem CID 137127915) has the molecular formula C56H56N12O6 and a molecular weight of 993.14 g/mol. Its IUPAC name is 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

Molecular Properties

• Compound Name: 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
• PubChem CID: 137127915
• Molecular Formula: C56H56N12O6
• Molecular Weight: 993.14 g/mol
• Exact Mass: 992.44
• IUPAC Name: 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
• SMILES: CC1CN(c2nc3c(-c4ccc(-c5cccc(C6CC(=O)c7c(C8CCN(C(=O)C(C)(CO)CO)CC8)nc8c(-c9ccc(-c%10ccccc%10)nc9)cnn8c7N6)c5)nc4)cnn3c3c2C(=O)CCN3)CC(C)O1
• InChI: InChI=1S/C56H56N12O6/c1-32-28-66(29-33(2)74-32)53-48-45(71)16-19-57-52(48)67-51(64-53)41(27-60-67)39-13-15-43(59-25-39)36-10-7-11-37(22-36)44-23-46(72)47-49(35-17-20-65(21-18-35)55(73)56(3,30-69)31-70)63-50-40(26-61-68(50)54(47)62-44)38-12-14-42(58-24-38)34-8-5-4-6-9-34/h4-15,22,24-27,32-33,35,44,57,62,69-70H,16-21,23,28-31H2,1-3H3
• InChIKey: UEMLGRHLSMNCQG-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 217.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.14
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

The IUPAC name of 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (CID 137127915) is 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

What is the SMILES notation for 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

The canonical SMILES for 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is CC1CN(c2nc3c(-c4ccc(-c5cccc(C6CC(=O)c7c(C8CCN(C(=O)C(C)(CO)CO)CC8)nc8c(-c9ccc(-c%10ccccc%10)nc9)cnn8c7N6)c5)nc4)cnn3c3c2C(=O)CCN3)CC(C)O1.

What is the InChIKey of 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

The InChIKey is UEMLGRHLSMNCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N12O6/c1-32-28-66(29-33(2)74-32)53-48-45(71)16-19-57-52(48)67-51(64-53)41(27-60-67)39-13-15-43(59-25-39)36-10-7-11-37(22-36)44-23-46(72)47-49(35-17-20-65(21-18-35)55(73)56(3,30-69)31-70)63-50-40(26-61-68(50)54(47)62-44)38-12-14-42(58-24-38)34-8-5-4-6-9-34/h4-15,22,24-27,32-33,35,44,57,62,69-70H,16-21,23,28-31H2,1-3H3.

What are the key properties of 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one has a molecular weight of 993.14 g/mol, XLogP of 7.28, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is sourced from PubChem (CID 137127915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).