[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone

C21H27N3O — CID 3234582

IUPAC[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C21H27N3O/c1-22-12-5-9-19(22)20(25)24-13-6-10-21(17-24)11-14-23(16-21)15-18-7-3-2-4-8-18/h2-5,7-9,12H,6,10-11,13-17H2,1H3/t21-/m0/s1
InChIKeySBAUFXCXVOMIGM-NRFANRHFSA-N
MW337.47 g/mol
LogP3.15
Rot. Bonds3

About [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone

[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 3234582) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID3234582
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C21H27N3O/c1-22-12-5-9-19(22)20(25)24-13-6-10-21(17-24)11-14-23(16-21)15-18-7-3-2-4-8-18/h2-5,7-9,12H,6,10-11,13-17H2,1H3/t21-/m0/s1
InChIKeySBAUFXCXVOMIGM-NRFANRHFSA-N
XLogP3.15
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone (CID 3234582) is [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1.
What is the InChIKey of [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is SBAUFXCXVOMIGM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O/c1-22-12-5-9-19(22)20(25)24-13-6-10-21(17-24)11-14-23(16-21)15-18-7-3-2-4-8-18/h2-5,7-9,12H,6,10-11,13-17H2,1H3/t21-/m0/s1.
What are the key properties of [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 337.47 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 3234582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).