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

C21H31NO4 — CID 70749337

IUPAC[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cccc(CCC(C)(C)O)c1)CC2
InChIInChI=1S/C21H31NO4/c1-20(2,25)8-7-15-5-4-6-16(13-15)19(24)22-11-9-21(10-12-22)17(23)14-18(21)26-3/h4-6,13,17-18,23,25H,7-12,14H2,1-3H3/t17-,18+/m1/s1
InChIKeyQHDVOBQZQCNFCR-MSOLQXFVSA-N
MW361.48 g/mol
LogP2.39
Rot. Bonds5

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

[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 70749337) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID70749337
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cccc(CCC(C)(C)O)c1)CC2
InChIInChI=1S/C21H31NO4/c1-20(2,25)8-7-15-5-4-6-16(13-15)19(24)22-11-9-21(10-12-22)17(23)14-18(21)26-3/h4-6,13,17-18,23,25H,7-12,14H2,1-3H3/t17-,18+/m1/s1
InChIKeyQHDVOBQZQCNFCR-MSOLQXFVSA-N
XLogP2.39
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 70749337) is [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is CO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cccc(CCC(C)(C)O)c1)CC2.
What is the InChIKey of [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is QHDVOBQZQCNFCR-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H31NO4/c1-20(2,25)8-7-15-5-4-6-16(13-15)19(24)22-11-9-21(10-12-22)17(23)14-18(21)26-3/h4-6,13,17-18,23,25H,7-12,14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of [(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 361.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 70749337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).