5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C25H28N4O3 — CID 169138259

IUPAC5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCNC(=O)C1OC2(CCN(Cc3cnn(-c4ccccc4)c3)CC2)c2cc(OC)ccc21
InChIInChI=1S/C25H28N4O3/c1-26-24(30)23-21-9-8-20(31-2)14-22(21)25(32-23)10-12-28(13-11-25)16-18-15-27-29(17-18)19-6-4-3-5-7-19/h3-9,14-15,17,23H,10-13,16H2,1-2H3,(H,26,30)
InChIKeyAIGOREVVBITBPL-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.19
Rot. Bonds5

About 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 169138259) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID169138259
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCNC(=O)C1OC2(CCN(Cc3cnn(-c4ccccc4)c3)CC2)c2cc(OC)ccc21
InChIInChI=1S/C25H28N4O3/c1-26-24(30)23-21-9-8-20(31-2)14-22(21)25(32-23)10-12-28(13-11-25)16-18-15-27-29(17-18)19-6-4-3-5-7-19/h3-9,14-15,17,23H,10-13,16H2,1-2H3,(H,26,30)
InChIKeyAIGOREVVBITBPL-UHFFFAOYSA-N
XLogP3.19
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138197
1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136978
N-methyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119923189
(2R)-N-(3-phenylpropyl)-6-[(1-phenylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42245962
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
1-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56902810
(4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 133111427
(1R)-N-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 97400469
ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 25454150
N-[1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 71932804
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 97089117
(4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164698709

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 169138259) is 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is CNC(=O)C1OC2(CCN(Cc3cnn(-c4ccccc4)c3)CC2)c2cc(OC)ccc21.
What is the InChIKey of 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is AIGOREVVBITBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-26-24(30)23-21-9-8-20(31-2)14-22(21)25(32-23)10-12-28(13-11-25)16-18-15-27-29(17-18)19-6-4-3-5-7-19/h3-9,14-15,17,23H,10-13,16H2,1-2H3,(H,26,30).
What are the key properties of 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 169138259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).