but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

C24H27N3O3 — CID 3605670

IUPACbut-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC#CCOC(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1
InChIInChI=1S/C24H27N3O3/c1-2-3-18-30-23(29)27-17-12-24(19-27)10-15-26(16-11-24)22(28)20-8-4-5-9-21(20)25-13-6-7-14-25/h4-9,13-14H,10-12,15-19H2,1H3
InChIKeyFRBQUISSWPDWAN-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.57
Rot. Bonds3

About but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 3605670) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID3605670
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namebut-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC#CCOC(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1
InChIInChI=1S/C24H27N3O3/c1-2-3-18-30-23(29)27-17-12-24(19-27)10-15-26(16-11-24)22(28)20-8-4-5-9-21(20)25-13-6-7-14-25/h4-9,13-14H,10-12,15-19H2,1H3
InChIKeyFRBQUISSWPDWAN-UHFFFAOYSA-N
XLogP3.57
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3809575
1-[2-(2-pyrrol-1-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97407738
[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-(2-pyrrol-1-ylphenyl)methanone
CID 138026772
methyl 2-acetamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate
CID 3275546
but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3863013
methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate
CID 3765275
methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 74226866
but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3850826
N-(9H-fluoren-9-yl)-8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 4994522
[2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone
CID 3550190
4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one
CID 5167455
N-[2-oxo-2-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]thiophene-2-carboxamide
CID 5005684

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 3605670) is but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is CC#CCOC(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1.
What is the InChIKey of but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is FRBQUISSWPDWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-3-18-30-23(29)27-17-12-24(19-27)10-15-26(16-11-24)22(28)20-8-4-5-9-21(20)25-13-6-7-14-25/h4-9,13-14H,10-12,15-19H2,1H3.
What are the key properties of but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 3605670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).