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

C43H46F3N9O6 — CID 135372638

IUPACtert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C43H46F3N9O6/c1-41(2,3)60-39(57)54(40(58)61-42(4,5)6)25-26-21-49-37(50-22-26)53-17-15-52(16-18-53)33-13-11-29(20-31(33)43(44,45)46)55-36-30-19-27(28-10-14-35(59-8)48-23-28)9-12-32(30)47-24-34(36)51(7)38(55)56/h9-14,19-24H,15-18,25H2,1-8H3
InChIKeyABVOPETVQHFNJF-UHFFFAOYSA-N
MW841.89 g/mol
LogP7.76
Rot. Bonds7

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

tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 135372638) has the molecular formula C43H46F3N9O6 and a molecular weight of 841.89 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID135372638
Molecular FormulaC43H46F3N9O6
Molecular Weight841.89 g/mol
Exact Mass841.35
IUPAC Nametert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C43H46F3N9O6/c1-41(2,3)60-39(57)54(40(58)61-42(4,5)6)25-26-21-49-37(50-22-26)53-17-15-52(16-18-53)33-13-11-29(20-31(33)43(44,45)46)55-36-30-19-27(28-10-14-35(59-8)48-23-28)9-12-32(30)47-24-34(36)51(7)38(55)56/h9-14,19-24H,15-18,25H2,1-8H3
InChIKeyABVOPETVQHFNJF-UHFFFAOYSA-N
XLogP7.76
TPSA150.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.89
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 135372638) is tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.
What is the InChIKey of tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ABVOPETVQHFNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N9O6/c1-41(2,3)60-39(57)54(40(58)61-42(4,5)6)25-26-21-49-37(50-22-26)53-17-15-52(16-18-53)33-13-11-29(20-31(33)43(44,45)46)55-36-30-19-27(28-10-14-35(59-8)48-23-28)9-12-32(30)47-24-34(36)51(7)38(55)56/h9-14,19-24H,15-18,25H2,1-8H3.
What are the key properties of tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 841.89 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 135372638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).