pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate

C21H21N3O5 — CID 58417895

IUPACpyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
SMILESCOc1cccc2c(C)c(C(=O)N3CCN(C(=O)Oc4cccnc4)CC3)oc12
InChIInChI=1S/C21H21N3O5/c1-14-16-6-3-7-17(27-2)19(16)29-18(14)20(25)23-9-11-24(12-10-23)21(26)28-15-5-4-8-22-13-15/h3-8,13H,9-12H2,1-2H3
InChIKeySZWLVNGHISFDAN-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.10
Rot. Bonds3

About pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate

pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate (PubChem CID 58417895) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
PubChem CID58417895
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namepyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
SMILESCOc1cccc2c(C)c(C(=O)N3CCN(C(=O)Oc4cccnc4)CC3)oc12
InChIInChI=1S/C21H21N3O5/c1-14-16-6-3-7-17(27-2)19(16)29-18(14)20(25)23-9-11-24(12-10-23)21(26)28-15-5-4-8-22-13-15/h3-8,13H,9-12H2,1-2H3
InChIKeySZWLVNGHISFDAN-UHFFFAOYSA-N
XLogP3.10
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 58417838
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-methylbenzo[g][1]benzofuran-2-yl)methanone
CID 7494612
pyridin-3-yl 4-(1-methylindole-2-carbonyl)piperazine-1-carboxylate
CID 46199909
molecular hydrogen;pyridin-3-yl 4-(1H-benzimidazole-2-carbonyl)piperazine-1-carboxylate
CID 143986416
azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
(7-methoxy-3-methyl-1-benzofuran-2-yl)-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 95296485
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51143726
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 828762

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate (CID 58417895) is pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate is COc1cccc2c(C)c(C(=O)N3CCN(C(=O)Oc4cccnc4)CC3)oc12.
What is the InChIKey of pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is SZWLVNGHISFDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14-16-6-3-7-17(27-2)19(16)29-18(14)20(25)23-9-11-24(12-10-23)21(26)28-15-5-4-8-22-13-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 58417895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).