but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C21H27N3O4 — CID 3863013

IUPACbut-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC#CCOC(=O)N1CCC2(CCN(C(=O)Nc3ccccc3OC)CC2)C1
InChIInChI=1S/C21H27N3O4/c1-3-4-15-28-20(26)24-14-11-21(16-24)9-12-23(13-10-21)19(25)22-17-7-5-6-8-18(17)27-2/h5-8H,9-16H2,1-2H3,(H,22,25)
InChIKeyRZFCMBFLKWDMBR-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.17
Rot. Bonds3

About but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 3863013) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID3863013
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namebut-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC#CCOC(=O)N1CCC2(CCN(C(=O)Nc3ccccc3OC)CC2)C1
InChIInChI=1S/C21H27N3O4/c1-3-4-15-28-20(26)24-14-11-21(16-24)9-12-23(13-10-21)19(25)22-17-7-5-6-8-18(17)27-2/h5-8H,9-16H2,1-2H3,(H,22,25)
InChIKeyRZFCMBFLKWDMBR-UHFFFAOYSA-N
XLogP3.17
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3850826
2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 74229495
S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 74227793
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407
but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3605670
N-(2-methoxyphenyl)-2-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 74224172
N-(2-methoxyphenyl)-2-(5-oxo-5-thiophen-2-ylpentanoyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 5015571
N-(2-methoxyphenyl)-2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3829047
N-(2-methoxyphenyl)-2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 5019002
2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 4204758
but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3809575
4-N-benzyl-1-N-(2-methoxyphenyl)-4-methylpiperidine-1,4-dicarboxamide
CID 52998868

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 3863013) is but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is CC#CCOC(=O)N1CCC2(CCN(C(=O)Nc3ccccc3OC)CC2)C1.
What is the InChIKey of but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is RZFCMBFLKWDMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-4-15-28-20(26)24-14-11-21(16-24)9-12-23(13-10-21)19(25)22-17-7-5-6-8-18(17)27-2/h5-8H,9-16H2,1-2H3,(H,22,25).
What are the key properties of but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 3863013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).