tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate

C35H46N6O4 — CID 86274122

About tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 86274122) has the molecular formula C35H46N6O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 86274122
• Molecular Formula: C35H46N6O4
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.36
• IUPAC Name: tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: Cc1cc(C)n(C)c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2c1CCN2C(C)C
• InChI: InChI=1S/C35H46N6O4/c1-22(2)41-12-11-27-28(32(42)37-21-29-23(3)17-24(4)38(8)33(29)43)18-26(19-30(27)41)25-9-10-31(36-20-25)39-13-15-40(16-14-39)34(44)45-35(5,6)7/h9-10,17-20,22H,11-16,21H2,1-8H3,(H,37,42)
• InChIKey: LKYXZTRFIPRIJN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 86274122) is tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate is Cc1cc(C)n(C)c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2c1CCN2C(C)C.

What is the InChIKey of tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is LKYXZTRFIPRIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O4/c1-22(2)41-12-11-27-28(32(42)37-21-29-23(3)17-24(4)38(8)33(29)43)18-26(19-30(27)41)25-9-10-31(36-20-25)39-13-15-40(16-14-39)34(44)45-35(5,6)7/h9-10,17-20,22H,11-16,21H2,1-8H3,(H,37,42).

What are the key properties of tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 614.79 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 86274122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).