(3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C24H26ClN3O4 — CID 143232465

IUPAC(3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(O)N1CCN(c2ccc(C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)c(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O4/c1-16(29)26-10-12-27(13-11-26)17-6-7-19(21(25)14-17)22(30)28-9-8-24(15-28)20-5-3-2-4-18(20)23(31)32-24/h2-7,14,16,29H,8-13,15H2,1H3/t16?,24-/m0/s1
InChIKeyFJYQYFVUKRSOSM-ODOSRFNGSA-N
MW455.94 g/mol
LogP2.71
Rot. Bonds3

About (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 143232465) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID143232465
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name(3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(O)N1CCN(c2ccc(C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)c(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O4/c1-16(29)26-10-12-27(13-11-26)17-6-7-19(21(25)14-17)22(30)28-9-8-24(15-28)20-5-3-2-4-18(20)23(31)32-24/h2-7,14,16,29H,8-13,15H2,1H3/t16?,24-/m0/s1
InChIKeyFJYQYFVUKRSOSM-ODOSRFNGSA-N
XLogP2.71
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 143232465) is (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(O)N1CCN(c2ccc(C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)c(Cl)c2)CC1.
What is the InChIKey of (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is FJYQYFVUKRSOSM-ODOSRFNGSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-16(29)26-10-12-27(13-11-26)17-6-7-19(21(25)14-17)22(30)28-9-8-24(15-28)20-5-3-2-4-18(20)23(31)32-24/h2-7,14,16,29H,8-13,15H2,1H3/t16?,24-/m0/s1.
What are the key properties of (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 455.94 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[2-chloro-4-[4-(1-hydroxyethyl)piperazin-1-yl]benzoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 143232465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).