[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

C21H31N3O3 — CID 70729616

IUPAC[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(N3CCN(C)CC3)cc1)CC2
InChIInChI=1S/C21H31N3O3/c1-22-11-13-23(14-12-22)17-5-3-16(4-6-17)20(26)24-9-7-21(8-10-24)18(25)15-19(21)27-2/h3-6,18-19,25H,7-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyGIMAFRGUVFNCDV-MOPGFXCFSA-N
MW373.50 g/mol
LogP1.44
Rot. Bonds3

About [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (PubChem CID 70729616) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
PubChem CID70729616
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(N3CCN(C)CC3)cc1)CC2
InChIInChI=1S/C21H31N3O3/c1-22-11-13-23(14-12-22)17-5-3-16(4-6-17)20(26)24-9-7-21(8-10-24)18(25)15-19(21)27-2/h3-6,18-19,25H,7-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyGIMAFRGUVFNCDV-MOPGFXCFSA-N
XLogP1.44
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,3R)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-(4-propan-2-ylphenyl)methanone
CID 133117281
1-[4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]pyrrolidin-2-one
CID 72838464
[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72870237
(5-ethyl-1H-pyrrol-2-yl)-[(1S,3R)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 133131614
6-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
CID 70744567
2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]acetaldehyde
CID 174679409
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one
CID 70787589
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(3-fluorophenyl)methanone
CID 111456864
[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 133130629
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-indol-6-yl)methanone
CID 97216081
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The IUPAC name of [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (CID 70729616) is [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.
What is the SMILES notation for [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The canonical SMILES for [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is CO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(N3CCN(C)CC3)cc1)CC2.
What is the InChIKey of [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The InChIKey is GIMAFRGUVFNCDV-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-22-11-13-23(14-12-22)17-5-3-16(4-6-17)20(26)24-9-7-21(8-10-24)18(25)15-19(21)27-2/h3-6,18-19,25H,7-15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone has a molecular weight of 373.50 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is sourced from PubChem (CID 70729616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).