N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

C52H58N10O2 — CID 167502909

About N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167502909) has the molecular formula C52H58N10O2 and a molecular weight of 855.10 g/mol. Its IUPAC name is N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
• PubChem CID: 167502909
• Molecular Formula: C52H58N10O2
• Molecular Weight: 855.10 g/mol
• Exact Mass: 854.47
• IUPAC Name: N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
• SMILES: CC1(C)CC(N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C2CC2)CC(C)(CC2CC2N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C2C[C@H]3CC[C@@H](C2)N3)N1
• InChI: InChI=1S/C52H58N10O2/c1-51(2)28-41(61(37-8-9-37)47-16-14-44-42-12-10-38(59-20-4-18-53-59)22-33(42)30-63-49(44)56-47)29-52(3,58-51)27-32-24-46(32)62(40-25-35-6-7-36(26-40)55-35)48-17-15-45-43-13-11-39(60-21-5-19-54-60)23-34(43)31-64-50(45)57-48/h4-5,10-23,32,35-37,40-41,46,55,58H,6-9,24-31H2,1-3H3/t32?,35-,36+,40?,41?,46?,52?
• InChIKey: IWJRQYKCBJUOCV-RKVRHUBLSA-N
• XLogP: 8.79
• TPSA: 110.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.10
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?

The IUPAC name of N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167502909) is N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

What is the SMILES notation for N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?

The canonical SMILES for N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is CC1(C)CC(N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C2CC2)CC(C)(CC2CC2N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C2C[C@H]3CC[C@@H](C2)N3)N1.

What is the InChIKey of N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?

The InChIKey is IWJRQYKCBJUOCV-RKVRHUBLSA-N. The full InChI is InChI=1S/C52H58N10O2/c1-51(2)28-41(61(37-8-9-37)47-16-14-44-42-12-10-38(59-20-4-18-53-59)22-33(42)30-63-49(44)56-47)29-52(3,58-51)27-32-24-46(32)62(40-25-35-6-7-36(26-40)55-35)48-17-15-45-43-13-11-39(60-21-5-19-54-60)23-34(43)31-64-50(45)57-48/h4-5,10-23,32,35-37,40-41,46,55,58H,6-9,24-31H2,1-3H3/t32?,35-,36+,40?,41?,46?,52?.

What are the key properties of N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?

N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 855.10 g/mol, XLogP of 8.79, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167502909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).