N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide

C29H37N5O4 — CID 25054535

IUPACN,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)[C@H](NCC(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2)CC1
InChIInChI=1S/C29H37N5O4/c1-31(2)28(37)34-18-16-33(17-19-34)27(36)26(22-8-4-3-5-9-22)30-20-25(35)32-14-12-29(13-15-32)24-11-7-6-10-23(24)21-38-29/h3-11,26,30H,12-21H2,1-2H3/t26-/m1/s1
InChIKeyQPBKVXXYWHQMFW-AREMUKBSSA-N
MW519.65 g/mol
LogP2.19
Rot. Bonds5

About N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide

N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide (PubChem CID 25054535) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide
PubChem CID25054535
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC NameN,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)[C@H](NCC(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2)CC1
InChIInChI=1S/C29H37N5O4/c1-31(2)28(37)34-18-16-33(17-19-34)27(36)26(22-8-4-3-5-9-22)30-20-25(35)32-14-12-29(13-15-32)24-11-7-6-10-23(24)21-38-29/h3-11,26,30H,12-21H2,1-2H3/t26-/m1/s1
InChIKeyQPBKVXXYWHQMFW-AREMUKBSSA-N
XLogP2.19
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide (CID 25054535) is N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide is CN(C)C(=O)N1CCN(C(=O)[C@H](NCC(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide?
The InChIKey is QPBKVXXYWHQMFW-AREMUKBSSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-31(2)28(37)34-18-16-33(17-19-34)27(36)26(22-8-4-3-5-9-22)30-20-25(35)32-14-12-29(13-15-32)24-11-7-6-10-23(24)21-38-29/h3-11,26,30H,12-21H2,1-2H3/t26-/m1/s1.
What are the key properties of N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide?
N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide is sourced from PubChem (CID 25054535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).