[(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone

C20H32N2O3 — CID 164641277

IUPAC[(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOCCCn1c(C)cc(C(=O)N2CCC3(CC2)CC[C@]3(C)O)c1C
InChIInChI=1S/C20H32N2O3/c1-15-14-17(16(2)22(15)10-5-13-25-4)18(23)21-11-8-20(9-12-21)7-6-19(20,3)24/h14,24H,5-13H2,1-4H3/t19-/m0/s1
InChIKeyBFLDTZCLJVQHQP-IBGZPJMESA-N
MW348.49 g/mol
LogP2.91
Rot. Bonds5

About [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone

[(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 164641277) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID164641277
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name[(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOCCCn1c(C)cc(C(=O)N2CCC3(CC2)CC[C@]3(C)O)c1C
InChIInChI=1S/C20H32N2O3/c1-15-14-17(16(2)22(15)10-5-13-25-4)18(23)21-11-8-20(9-12-21)7-6-19(20,3)24/h14,24H,5-13H2,1-4H3/t19-/m0/s1
InChIKeyBFLDTZCLJVQHQP-IBGZPJMESA-N
XLogP2.91
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 164641277) is [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone is COCCCn1c(C)cc(C(=O)N2CCC3(CC2)CC[C@]3(C)O)c1C.
What is the InChIKey of [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is BFLDTZCLJVQHQP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15-14-17(16(2)22(15)10-5-13-25-4)18(23)21-11-8-20(9-12-21)7-6-19(20,3)24/h14,24H,5-13H2,1-4H3/t19-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone?
[(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 348.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 164641277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).