4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid

C25H26N4O5 — CID 66662042

IUPAC4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(N5CCN(C(=O)O)CC5)nc4)CC3)C2)c2ccccc21
InChIInChI=1S/C25H26N4O5/c30-21-18-3-1-2-4-19(18)25(34-21)9-10-29(16-25)22(31)24(7-8-24)17-5-6-20(26-15-17)27-11-13-28(14-12-27)23(32)33/h1-6,15H,7-14,16H2,(H,32,33)/t25-/m0/s1
InChIKeyXWTMOOZJYLYHIF-VWLOTQADSA-N
MW462.51 g/mol
LogP2.21
Rot. Bonds3

About 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66662042) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66662042
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(N5CCN(C(=O)O)CC5)nc4)CC3)C2)c2ccccc21
InChIInChI=1S/C25H26N4O5/c30-21-18-3-1-2-4-19(18)25(34-21)9-10-29(16-25)22(31)24(7-8-24)17-5-6-20(26-15-17)27-11-13-28(14-12-27)23(32)33/h1-6,15H,7-14,16H2,(H,32,33)/t25-/m0/s1
InChIKeyXWTMOOZJYLYHIF-VWLOTQADSA-N
XLogP2.21
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

(3R)-1'-[1-[6-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661687
ethyl 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66661914
(3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66991531
propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66662248
(1R)-1'-[1-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662382
(3R)-1'-(1-pyridin-3-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662503
1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662397
1'-[1-(4-morpholin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662748
1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662606
1'-[1-[4-(4-hydroxyoxan-4-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662760
1'-[1-(3-phenylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661970
4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]benzonitrile
CID 66662420

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 66662042) is 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid is O=C1O[C@]2(CCN(C(=O)C3(c4ccc(N5CCN(C(=O)O)CC5)nc4)CC3)C2)c2ccccc21.
What is the InChIKey of 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is XWTMOOZJYLYHIF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N4O5/c30-21-18-3-1-2-4-19(18)25(34-21)9-10-29(16-25)22(31)24(7-8-24)17-5-6-20(26-15-17)27-11-13-28(14-12-27)23(32)33/h1-6,15H,7-14,16H2,(H,32,33)/t25-/m0/s1.
What are the key properties of 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 462.51 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66662042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).