(2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide

C25H25ClN4O2 — CID 69401068

IUPAC(2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide
SMILESNc1ccnc(N2CCC3(CC2)c2ccccc2O[C@H]3C(=O)NCc2ccccc2Cl)c1
InChIInChI=1S/C25H25ClN4O2/c26-20-7-3-1-5-17(20)16-29-24(31)23-25(19-6-2-4-8-21(19)32-23)10-13-30(14-11-25)22-15-18(27)9-12-28-22/h1-9,12,15,23H,10-11,13-14,16H2,(H2,27,28)(H,29,31)/t23-/m0/s1
InChIKeyQYMUPGUVTLZNGJ-QHCPKHFHSA-N
MW448.95 g/mol
LogP3.93
Rot. Bonds4

About (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide

(2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide (PubChem CID 69401068) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name(2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide
PubChem CID69401068
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name(2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide
SMILESNc1ccnc(N2CCC3(CC2)c2ccccc2O[C@H]3C(=O)NCc2ccccc2Cl)c1
InChIInChI=1S/C25H25ClN4O2/c26-20-7-3-1-5-17(20)16-29-24(31)23-25(19-6-2-4-8-21(19)32-23)10-13-30(14-11-25)22-15-18(27)9-12-28-22/h1-9,12,15,23H,10-11,13-14,16H2,(H2,27,28)(H,29,31)/t23-/m0/s1
InChIKeyQYMUPGUVTLZNGJ-QHCPKHFHSA-N
XLogP3.93
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide?
The IUPAC name of (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide (CID 69401068) is (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide.
What is the SMILES notation for (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide?
The canonical SMILES for (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide is Nc1ccnc(N2CCC3(CC2)c2ccccc2O[C@H]3C(=O)NCc2ccccc2Cl)c1.
What is the InChIKey of (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide?
The InChIKey is QYMUPGUVTLZNGJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-20-7-3-1-5-17(20)16-29-24(31)23-25(19-6-2-4-8-21(19)32-23)10-13-30(14-11-25)22-15-18(27)9-12-28-22/h1-9,12,15,23H,10-11,13-14,16H2,(H2,27,28)(H,29,31)/t23-/m0/s1.
What are the key properties of (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide?
(2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-(4-amino-2-pyridinyl)-N-[(2-chlorophenyl)methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 69401068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).