tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate

C34H44N6O4 — CID 86273877

About tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 86273877) has the molecular formula C34H44N6O4 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 86273877
• Molecular Formula: C34H44N6O4
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.34
• IUPAC Name: tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CCCc1cc(C)[nH]c(=O)c1N(C)C(=O)c1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2c1CCN2C
• InChI: InChI=1S/C34H44N6O4/c1-8-9-23-18-22(2)36-31(41)30(23)38(7)32(42)27-19-25(20-28-26(27)12-13-37(28)6)24-10-11-29(35-21-24)39-14-16-40(17-15-39)33(43)44-34(3,4)5/h10-11,18-21H,8-9,12-17H2,1-7H3,(H,36,41)
• InChIKey: NJFXVYULFRCEEC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 102.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 86273877) is tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate is CCCc1cc(C)[nH]c(=O)c1N(C)C(=O)c1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2c1CCN2C.

What is the InChIKey of tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is NJFXVYULFRCEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4/c1-8-9-23-18-22(2)36-31(41)30(23)38(7)32(42)27-19-25(20-28-26(27)12-13-37(28)6)24-10-11-29(35-21-24)39-14-16-40(17-15-39)33(43)44-34(3,4)5/h10-11,18-21H,8-9,12-17H2,1-7H3,(H,36,41).

What are the key properties of tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 600.76 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[1-methyl-4-[methyl-(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)carbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 86273877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).