but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

C23H26N2O5 — CID 3850826

IUPACbut-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC#CCOC(=O)N1CCC2(CCN(C(=O)c3cc4cccc(OC)c4o3)CC2)C1
InChIInChI=1S/C23H26N2O5/c1-3-4-14-29-22(27)25-13-10-23(16-25)8-11-24(12-9-23)21(26)19-15-17-6-5-7-18(28-2)20(17)30-19/h5-7,15H,8-14,16H2,1-2H3
InChIKeyPBUVLAOYONXTNM-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.53
Rot. Bonds3

About but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 3850826) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID3850826
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namebut-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC#CCOC(=O)N1CCC2(CCN(C(=O)c3cc4cccc(OC)c4o3)CC2)C1
InChIInChI=1S/C23H26N2O5/c1-3-4-14-29-22(27)25-13-10-23(16-25)8-11-24(12-9-23)21(26)19-15-17-6-5-7-18(28-2)20(17)30-19/h5-7,15H,8-14,16H2,1-2H3
InChIKeyPBUVLAOYONXTNM-UHFFFAOYSA-N
XLogP3.53
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

(7-methoxy-1-benzofuran-2-yl)-[2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3763825
N-[(2S)-1-[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
CID 74228605
methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3667586
[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 3800992
(4-hydroxy-4-propylpiperidin-1-yl)-(7-methoxy-1-benzofuran-2-yl)methanone
CID 126808733
but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3863013
(3-tert-butyl-1-methylpyrazol-5-yl)-[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 3865072
ethyl N-[1-[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3759569
(7-methoxy-1-benzofuran-2-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 121091409
but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3605670
(7-methoxy-1-benzofuran-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343430
but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3809575

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 3850826) is but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is CC#CCOC(=O)N1CCC2(CCN(C(=O)c3cc4cccc(OC)c4o3)CC2)C1.
What is the InChIKey of but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is PBUVLAOYONXTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-4-14-29-22(27)25-13-10-23(16-25)8-11-24(12-9-23)21(26)19-15-17-6-5-7-18(28-2)20(17)30-19/h5-7,15H,8-14,16H2,1-2H3.
What are the key properties of but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 3850826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).