[1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid

C29H33Cl2N7O3 — CID 146240938

About [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid

[1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid (PubChem CID 146240938) has the molecular formula C29H33Cl2N7O3 and a molecular weight of 598.54 g/mol. Its IUPAC name is [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid
• PubChem CID: 146240938
• Molecular Formula: C29H33Cl2N7O3
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.20
• IUPAC Name: [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid
• SMILES: O=C(O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN5CCC4C5)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C29H33Cl2N7O3/c30-22-11-21(12-23(31)13-22)26-9-20(17-36-4-1-19(2-5-36)14-34-29(39)40)10-27(35-26)41-25-15-32-28(33-16-25)38-8-7-37-6-3-24(38)18-37/h9-13,15-16,19,24,34H,1-8,14,17-18H2,(H,39,40)
• InChIKey: FQWZWQYHUODUIH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid?

The IUPAC name of [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid (CID 146240938) is [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid.

What is the SMILES notation for [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid?

The canonical SMILES for [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid is O=C(O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN5CCC4C5)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid?

The InChIKey is FQWZWQYHUODUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N7O3/c30-22-11-21(12-23(31)13-22)26-9-20(17-36-4-1-19(2-5-36)14-34-29(39)40)10-27(35-26)41-25-15-32-28(33-16-25)38-8-7-37-6-3-24(38)18-37/h9-13,15-16,19,24,34H,1-8,14,17-18H2,(H,39,40).

What are the key properties of [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid?

[1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 598.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 146240938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).