(5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one

C21H28N2O3 — CID 97471909

IUPAC(5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCCN1CC[C@]2(CN(C(=O)C3CCOCC3)C[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C21H28N2O3/c1-2-22-11-10-21(20(22)25)15-23(19(24)17-8-12-26-13-9-17)14-18(21)16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t18-,21+/m0/s1
InChIKeyBUAHVFJIIIMASW-GHTZIAJQSA-N
MW356.47 g/mol
LogP2.28
Rot. Bonds3

About (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471909) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471909
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCCN1CC[C@]2(CN(C(=O)C3CCOCC3)C[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C21H28N2O3/c1-2-22-11-10-21(20(22)25)15-23(19(24)17-8-12-26-13-9-17)14-18(21)16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t18-,21+/m0/s1
InChIKeyBUAHVFJIIIMASW-GHTZIAJQSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one (CID 97471909) is (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one is CCN1CC[C@]2(CN(C(=O)C3CCOCC3)C[C@H]2c2ccccc2)C1=O.
What is the InChIKey of (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is BUAHVFJIIIMASW-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-2-22-11-10-21(20(22)25)15-23(19(24)17-8-12-26-13-9-17)14-18(21)16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t18-,21+/m0/s1.
What are the key properties of (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).