propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate

C28H32N4O5 — CID 66662248

IUPACpropan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)cn2)CC1
InChIInChI=1S/C28H32N4O5/c1-19(2)36-26(35)31-15-13-30(14-16-31)23-8-7-20(17-29-23)27(9-10-27)25(34)32-12-11-28(18-32)22-6-4-3-5-21(22)24(33)37-28/h3-8,17,19H,9-16,18H2,1-2H3
InChIKeyFKXFRQHYBIWCRH-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.08
Rot. Bonds4

About propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate

propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 66662248) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID66662248
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Namepropan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)cn2)CC1
InChIInChI=1S/C28H32N4O5/c1-19(2)36-26(35)31-15-13-30(14-16-31)23-8-7-20(17-29-23)27(9-10-27)25(34)32-12-11-28(18-32)22-6-4-3-5-21(22)24(33)37-28/h3-8,17,19H,9-16,18H2,1-2H3
InChIKeyFKXFRQHYBIWCRH-UHFFFAOYSA-N
XLogP3.08
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66661914
4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66662042
(3R)-1'-[1-[6-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661687
(3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66991531
(1R)-1'-[1-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662382
propan-2-yl 4-[4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]piperidine-1-carboxylate
CID 66991541
1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662606
ethyl 4-hydroxy-4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
CID 66662262
(3R)-1'-(1-pyridin-3-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662503
ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
CID 66661864
1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662239
1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662397

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate (CID 66662248) is propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN(c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FKXFRQHYBIWCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-19(2)36-26(35)31-15-13-30(14-16-31)23-8-7-20(17-29-23)27(9-10-27)25(34)32-12-11-28(18-32)22-6-4-3-5-21(22)24(33)37-28/h3-8,17,19H,9-16,18H2,1-2H3.
What are the key properties of propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate?
propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 66662248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).