1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone

C19H28N2O3 — CID 70711657

IUPAC1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CN(C)c1ccccc1)CC2
InChIInChI=1S/C19H28N2O3/c1-18(24-3)13-16(22)19(18)9-11-21(12-10-19)17(23)14-20(2)15-7-5-4-6-8-15/h4-8,16,22H,9-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyXBDCJAISMIRPRR-AEFFLSMTSA-N
MW332.44 g/mol
LogP1.90
Rot. Bonds4

About 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone

1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone (PubChem CID 70711657) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone.

Molecular Properties

Compound Name1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone
PubChem CID70711657
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CN(C)c1ccccc1)CC2
InChIInChI=1S/C19H28N2O3/c1-18(24-3)13-16(22)19(18)9-11-21(12-10-19)17(23)14-20(2)15-7-5-4-6-8-15/h4-8,16,22H,9-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyXBDCJAISMIRPRR-AEFFLSMTSA-N
XLogP1.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone?
The IUPAC name of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone (CID 70711657) is 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone.
What is the SMILES notation for 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone?
The canonical SMILES for 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone is CO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CN(C)c1ccccc1)CC2.
What is the InChIKey of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone?
The InChIKey is XBDCJAISMIRPRR-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-18(24-3)13-16(22)19(18)9-11-21(12-10-19)17(23)14-20(2)15-7-5-4-6-8-15/h4-8,16,22H,9-14H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone?
1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone has a molecular weight of 332.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(N-methylanilino)ethanone is sourced from PubChem (CID 70711657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).