tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate

C30H32N4O4 — CID 142459219

IUPACtert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3cc(-c4ccccc4NC(=O)c4cccnc4)oc3c2)CC1
InChIInChI=1S/C30H32N4O4/c1-30(2,3)38-29(36)34-15-13-33(14-16-34)20-21-10-11-22-18-27(37-26(22)17-21)24-8-4-5-9-25(24)32-28(35)23-7-6-12-31-19-23/h4-12,17-19H,13-16,20H2,1-3H3,(H,32,35)
InChIKeyJYDBXZHABXCWOY-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.80
Rot. Bonds5

About tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate (PubChem CID 142459219) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate
PubChem CID142459219
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Nametert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3cc(-c4ccccc4NC(=O)c4cccnc4)oc3c2)CC1
InChIInChI=1S/C30H32N4O4/c1-30(2,3)38-29(36)34-15-13-33(14-16-34)20-21-10-11-22-18-27(37-26(22)17-21)24-8-4-5-9-25(24)32-28(35)23-7-6-12-31-19-23/h4-12,17-19H,13-16,20H2,1-3H3,(H,32,35)
InChIKeyJYDBXZHABXCWOY-UHFFFAOYSA-N
XLogP5.80
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-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 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride
CID 135362775
tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 151204968
3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride
CID 142459212
4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
CID 142459110
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate
CID 122495132
[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 780116
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate (CID 142459219) is tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc3cc(-c4ccccc4NC(=O)c4cccnc4)oc3c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate?
The InChIKey is JYDBXZHABXCWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-30(2,3)38-29(36)34-15-13-33(14-16-34)20-21-10-11-22-18-27(37-26(22)17-21)24-8-4-5-9-25(24)32-28(35)23-7-6-12-31-19-23/h4-12,17-19H,13-16,20H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142459219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).