tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate

C38H40F3N9O3 — CID 176896336

About tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 176896336) has the molecular formula C38H40F3N9O3 and a molecular weight of 727.79 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
• PubChem CID: 176896336
• Molecular Formula: C38H40F3N9O3
• Molecular Weight: 727.79 g/mol
• Exact Mass: 727.32
• IUPAC Name: tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
• SMILES: Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(N4CCN(CCNC(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)c(=O)n5C)cn2)cn1
• InChI: InChI=1S/C38H40F3N9O3/c1-37(2,3)53-35(51)42-12-13-48-14-16-49(17-15-48)32-11-8-27(19-29(32)38(39,40)41)50-34-28-18-24(6-10-31(28)44-22-33(34)47(5)36(50)52)25-7-9-30(43-20-25)26-21-45-46(4)23-26/h6-11,18-23H,12-17H2,1-5H3,(H,42,51)
• InChIKey: SMOCZWNZYHSQDD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 115.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.79
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate (CID 176896336) is tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(N4CCN(CCNC(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)c(=O)n5C)cn2)cn1.

What is the InChIKey of tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate?

The InChIKey is SMOCZWNZYHSQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N9O3/c1-37(2,3)53-35(51)42-12-13-48-14-16-49(17-15-48)32-11-8-27(19-29(32)38(39,40)41)50-34-28-18-24(6-10-31(28)44-22-33(34)47(5)36(50)52)25-7-9-30(43-20-25)26-21-45-46(4)23-26/h6-11,18-23H,12-17H2,1-5H3,(H,42,51).

What are the key properties of tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 727.79 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 176896336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).