methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate

C32H36N4O5 — CID 171792090

IUPACmethyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc([C@@H](C)NC(=O)c3cc(CNC(=O)OC(C)(C)C)ccc3C)c3ccccc3n2)cn1C
InChIInChI=1S/C32H36N4O5/c1-19-12-13-21(17-33-31(39)41-32(3,4)5)14-24(19)29(37)34-20(2)25-16-27(35-26-11-9-8-10-23(25)26)22-15-28(30(38)40-7)36(6)18-22/h8-16,18,20H,17H2,1-7H3,(H,33,39)(H,34,37)/t20-/m1/s1
InChIKeyOLJUARBKFJSAEL-HXUWFJFHSA-N
MW556.66 g/mol
LogP5.85
Rot. Bonds7

About methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate

methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate (PubChem CID 171792090) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate
PubChem CID171792090
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Namemethyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc([C@@H](C)NC(=O)c3cc(CNC(=O)OC(C)(C)C)ccc3C)c3ccccc3n2)cn1C
InChIInChI=1S/C32H36N4O5/c1-19-12-13-21(17-33-31(39)41-32(3,4)5)14-24(19)29(37)34-20(2)25-16-27(35-26-11-9-8-10-23(25)26)22-15-28(30(38)40-7)36(6)18-22/h8-16,18,20H,17H2,1-7H3,(H,33,39)(H,34,37)/t20-/m1/s1
InChIKeyOLJUARBKFJSAEL-HXUWFJFHSA-N
XLogP5.85
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate
CID 171792171
5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-yl]ethyl]-2-methylbenzamide
CID 172514543
N-[(1R)-1-(2-chloroquinolin-4-yl)ethyl]-2-methylbenzamide
CID 171792284
5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[2-(2-oxo-1H-pyridin-4-yl)quinolin-4-yl]ethyl]benzamide
CID 172514516
2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
CID 171792417
N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172514632
N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide
CID 171792372
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
tert-butyl N-[(2-methylindazol-5-yl)methyl]carbamate
CID 155896192
N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 92627015
N-[(1R)-1-(2-acetamidoquinolin-4-yl)ethyl]-2-methylbenzamide
CID 171792268
tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate (CID 171792090) is methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate is COC(=O)c1cc(-c2cc([C@@H](C)NC(=O)c3cc(CNC(=O)OC(C)(C)C)ccc3C)c3ccccc3n2)cn1C.
What is the InChIKey of methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate?
The InChIKey is OLJUARBKFJSAEL-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-19-12-13-21(17-33-31(39)41-32(3,4)5)14-24(19)29(37)34-20(2)25-16-27(35-26-11-9-8-10-23(25)26)22-15-28(30(38)40-7)36(6)18-22/h8-16,18,20H,17H2,1-7H3,(H,33,39)(H,34,37)/t20-/m1/s1.
What are the key properties of methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate?
methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 171792090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).