[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate

C50H52Cl2N6O6 — CID 157469746

About [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate

[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate (PubChem CID 157469746) has the molecular formula C50H52Cl2N6O6 and a molecular weight of 903.91 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate
• PubChem CID: 157469746
• Molecular Formula: C50H52Cl2N6O6
• Molecular Weight: 903.91 g/mol
• Exact Mass: 902.33
• IUPAC Name: [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2cncc(-c3ccnc(C4OCCO4)c3)c2)c(Cl)c1.CC1(O)CCCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1
• InChI: InChI=1S/C27H30ClN3O2.C23H22ClN3O4/c1-26(2,3)24-14-18(8-10-30-24)20-12-21(16-29-15-20)22-7-6-19(13-23(22)28)25(32)31-11-5-9-27(4,33)17-31;1-14(2)31-23(28)27-18-3-4-19(20(24)11-18)17-9-16(12-25-13-17)15-5-6-26-21(10-15)22-29-7-8-30-22/h6-8,10,12-16,33H,5,9,11,17H2,1-4H3;3-6,9-14,22H,7-8H2,1-2H3,(H,27,28)
• InChIKey: BUWURYOQEXWFPV-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 148.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.91
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate?

The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate (CID 157469746) is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate.

What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate?

The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2cncc(-c3ccnc(C4OCCO4)c3)c2)c(Cl)c1.CC1(O)CCCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1.

What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate?

The InChIKey is BUWURYOQEXWFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2.C23H22ClN3O4/c1-26(2,3)24-14-18(8-10-30-24)20-12-21(16-29-15-20)22-7-6-19(13-23(22)28)25(32)31-11-5-9-27(4,33)17-31;1-14(2)31-23(28)27-18-3-4-19(20(24)11-18)17-9-16(12-25-13-17)15-5-6-26-21(10-15)22-29-7-8-30-22/h6-8,10,12-16,33H,5,9,11,17H2,1-4H3;3-6,9-14,22H,7-8H2,1-2H3,(H,27,28).

What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate?

[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate has a molecular weight of 903.91 g/mol, XLogP of 11.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;propan-2-yl N-[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 157469746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).