[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate

C32H37N7O4 — CID 91182867

About [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate

[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate (PubChem CID 91182867) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate
• PubChem CID: 91182867
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate
• SMILES: O=C(NCCO)Oc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
• InChI: InChI=1S/C32H37N7O4/c40-17-14-33-32(41)43-25-8-6-23(7-9-25)29-35-30(38-20-26-10-11-27(21-38)42-26)28-18-34-39(31(28)36-29)24-12-15-37(16-13-24)19-22-4-2-1-3-5-22/h1-9,18,24,26-27,40H,10-17,19-21H2,(H,33,41)
• InChIKey: FMOKVOKDHWSCFP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 117.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate?

The IUPAC name of [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate (CID 91182867) is [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate?

The canonical SMILES for [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate is O=C(NCCO)Oc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1.

What is the InChIKey of [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate?

The InChIKey is FMOKVOKDHWSCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c40-17-14-33-32(41)43-25-8-6-23(7-9-25)29-35-30(38-20-26-10-11-27(21-38)42-26)28-18-34-39(31(28)36-29)24-12-15-37(16-13-24)19-22-4-2-1-3-5-22/h1-9,18,24,26-27,40H,10-17,19-21H2,(H,33,41).

What are the key properties of [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate?

[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate has a molecular weight of 583.69 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 91182867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).