2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid

C32H38F3N5O7 — CID 178097892

IUPAC2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
SMILESCOC1CN(C(=O)c2ccc(N(C)Cc3cc4c(=O)n(CC(=O)O)c(C)nc4cc3C(F)(F)F)cc2)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C32H38F3N5O7/c1-18-36-25-14-23(32(33,34)35)20(13-22(25)29(44)40(18)17-27(41)42)15-38(5)21-9-7-19(8-10-21)28(43)39-12-11-24(26(16-39)46-6)37-30(45)47-31(2,3)4/h7-10,13-14,24,26H,11-12,15-17H2,1-6H3,(H,37,45)(H,41,42)
InChIKeyLSNAVSWMSWZTKB-UHFFFAOYSA-N
MW661.68 g/mol
LogP4.20
Rot. Bonds8

About 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid

2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid (PubChem CID 178097892) has the molecular formula C32H38F3N5O7 and a molecular weight of 661.68 g/mol. Its IUPAC name is 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
PubChem CID178097892
Molecular FormulaC32H38F3N5O7
Molecular Weight661.68 g/mol
Exact Mass661.27
IUPAC Name2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
SMILESCOC1CN(C(=O)c2ccc(N(C)Cc3cc4c(=O)n(CC(=O)O)c(C)nc4cc3C(F)(F)F)cc2)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C32H38F3N5O7/c1-18-36-25-14-23(32(33,34)35)20(13-22(25)29(44)40(18)17-27(41)42)15-38(5)21-9-7-19(8-10-21)28(43)39-12-11-24(26(16-39)46-6)37-30(45)47-31(2,3)4/h7-10,13-14,24,26H,11-12,15-17H2,1-6H3,(H,37,45)(H,41,42)
InChIKeyLSNAVSWMSWZTKB-UHFFFAOYSA-N
XLogP4.20
TPSA143.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.68
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid 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 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid (CID 178097892) is 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid is COC1CN(C(=O)c2ccc(N(C)Cc3cc4c(=O)n(CC(=O)O)c(C)nc4cc3C(F)(F)F)cc2)CCC1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
The InChIKey is LSNAVSWMSWZTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O7/c1-18-36-25-14-23(32(33,34)35)20(13-22(25)29(44)40(18)17-27(41)42)15-38(5)21-9-7-19(8-10-21)28(43)39-12-11-24(26(16-39)46-6)37-30(45)47-31(2,3)4/h7-10,13-14,24,26H,11-12,15-17H2,1-6H3,(H,37,45)(H,41,42).
What are the key properties of 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid has a molecular weight of 661.68 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-N-methylanilino]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid is sourced from PubChem (CID 178097892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).