2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

C21H28N2O3 — CID 70706467

IUPAC2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCO[C@H]1C[C@@H](O)C12CCN(Cc1cc(=O)c3c(C)ccc(C)c3[nH]1)CC2
InChIInChI=1S/C21H28N2O3/c1-13-4-5-14(2)20-19(13)16(24)10-15(22-20)12-23-8-6-21(7-9-23)17(25)11-18(21)26-3/h4-5,10,17-18,25H,6-9,11-12H2,1-3H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyGBFPOWQHYDIWPU-MSOLQXFVSA-N
MW356.47 g/mol
LogP2.51
Rot. Bonds3

About 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (PubChem CID 70706467) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
PubChem CID70706467
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCO[C@H]1C[C@@H](O)C12CCN(Cc1cc(=O)c3c(C)ccc(C)c3[nH]1)CC2
InChIInChI=1S/C21H28N2O3/c1-13-4-5-14(2)20-19(13)16(24)10-15(22-20)12-23-8-6-21(7-9-23)17(25)11-18(21)26-3/h4-5,10,17-18,25H,6-9,11-12H2,1-3H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyGBFPOWQHYDIWPU-MSOLQXFVSA-N
XLogP2.51
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (CID 70706467) is 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is CO[C@H]1C[C@@H](O)C12CCN(Cc1cc(=O)c3c(C)ccc(C)c3[nH]1)CC2.
What is the InChIKey of 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The InChIKey is GBFPOWQHYDIWPU-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13-4-5-14(2)20-19(13)16(24)10-15(22-20)12-23-8-6-21(7-9-23)17(25)11-18(21)26-3/h4-5,10,17-18,25H,6-9,11-12H2,1-3H3,(H,22,24)/t17-,18+/m1/s1.
What are the key properties of 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one has a molecular weight of 356.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 70706467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).