methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate

C26H30N2O5 — CID 177366737

IUPACmethyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3ccnc4c3oc3c([C@@H](C)NC(=O)OC(C)(C)C)cc(C)cc34)(C1)C2
InChIInChI=1S/C26H30N2O5/c1-14-9-16(15(2)28-23(30)33-24(3,4)5)20-17(10-14)19-21(32-20)18(7-8-27-19)25-11-26(12-25,13-25)22(29)31-6/h7-10,15H,11-13H2,1-6H3,(H,28,30)/t15-,25?,26?/m1/s1
InChIKeyJKKWCZRSFKJKDC-ZDASPYBPSA-N
MW450.54 g/mol
LogP5.47
Rot. Bonds4

About methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 177366737) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID177366737
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namemethyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3ccnc4c3oc3c([C@@H](C)NC(=O)OC(C)(C)C)cc(C)cc34)(C1)C2
InChIInChI=1S/C26H30N2O5/c1-14-9-16(15(2)28-23(30)33-24(3,4)5)20-17(10-14)19-21(32-20)18(7-8-27-19)25-11-26(12-25,13-25)22(29)31-6/h7-10,15H,11-13H2,1-6H3,(H,28,30)/t15-,25?,26?/m1/s1
InChIKeyJKKWCZRSFKJKDC-ZDASPYBPSA-N
XLogP5.47
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-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-[(1R)-1-[8-methyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]carbamate
CID 177366817
tert-butyl N-[(1R)-1-(8-methyl-4-phenylmethoxy-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]carbamate
CID 177366694
tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate
CID 176864926
tert-butyl N-[1-(2,5-dimethylfuran-3-yl)ethyl]carbamate
CID 63789405
tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
CID 140576941
tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 166163893
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
methyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate
CID 177366659
2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid
CID 177366706
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978
tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 129130083
tert-butyl N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 118337824

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 177366737) is methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(c3ccnc4c3oc3c([C@@H](C)NC(=O)OC(C)(C)C)cc(C)cc34)(C1)C2.
What is the InChIKey of methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is JKKWCZRSFKJKDC-ZDASPYBPSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-14-9-16(15(2)28-23(30)33-24(3,4)5)20-17(10-14)19-21(32-20)18(7-8-27-19)25-11-26(12-25,13-25)22(29)31-6/h7-10,15H,11-13H2,1-6H3,(H,28,30)/t15-,25?,26?/m1/s1.
What are the key properties of methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 177366737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).