(2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone

C27H34N4O3 — CID 25054280

IUPAC(2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
SMILESCN1CCN(C(=O)[C@H](NCC(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2)CC1
InChIInChI=1S/C27H34N4O3/c1-29-15-17-31(18-16-29)26(33)25(21-7-3-2-4-8-21)28-19-24(32)30-13-11-27(12-14-30)23-10-6-5-9-22(23)20-34-27/h2-10,25,28H,11-20H2,1H3/t25-/m1/s1
InChIKeyYEEHQSWBKWRRMG-RUZDIDTESA-N
MW462.59 g/mol
LogP2.14
Rot. Bonds5

About (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone

(2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone (PubChem CID 25054280) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
PubChem CID25054280
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name(2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
SMILESCN1CCN(C(=O)[C@H](NCC(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2)CC1
InChIInChI=1S/C27H34N4O3/c1-29-15-17-31(18-16-29)26(33)25(21-7-3-2-4-8-21)28-19-24(32)30-13-11-27(12-14-30)23-10-6-5-9-22(23)20-34-27/h2-10,25,28H,11-20H2,1H3/t25-/m1/s1
InChIKeyYEEHQSWBKWRRMG-RUZDIDTESA-N
XLogP2.14
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone?
The IUPAC name of (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone (CID 25054280) is (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone.
What is the SMILES notation for (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone?
The canonical SMILES for (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone is CN1CCN(C(=O)[C@H](NCC(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone?
The InChIKey is YEEHQSWBKWRRMG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34N4O3/c1-29-15-17-31(18-16-29)26(33)25(21-7-3-2-4-8-21)28-19-24(32)30-13-11-27(12-14-30)23-10-6-5-9-22(23)20-34-27/h2-10,25,28H,11-20H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone?
(2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone has a molecular weight of 462.59 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone is sourced from PubChem (CID 25054280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).