(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

C16H23N3O3 — CID 97392319

IUPAC(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCOCCN1CC[C@]2(CN(C(=O)c3ccc[nH]3)C[C@H]2C)C1=O
InChIInChI=1S/C16H23N3O3/c1-12-10-19(14(20)13-4-3-6-17-13)11-16(12)5-7-18(15(16)21)8-9-22-2/h3-4,6,12,17H,5,7-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyOPLAZLYGXSQGJW-MLGOLLRUSA-N
MW305.38 g/mol
LogP0.97
Rot. Bonds4

About (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97392319) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97392319
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCOCCN1CC[C@]2(CN(C(=O)c3ccc[nH]3)C[C@H]2C)C1=O
InChIInChI=1S/C16H23N3O3/c1-12-10-19(14(20)13-4-3-6-17-13)11-16(12)5-7-18(15(16)21)8-9-22-2/h3-4,6,12,17H,5,7-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyOPLAZLYGXSQGJW-MLGOLLRUSA-N
XLogP0.97
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97392319) is (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is COCCN1CC[C@]2(CN(C(=O)c3ccc[nH]3)C[C@H]2C)C1=O.
What is the InChIKey of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is OPLAZLYGXSQGJW-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12-10-19(14(20)13-4-3-6-17-13)11-16(12)5-7-18(15(16)21)8-9-22-2/h3-4,6,12,17H,5,7-11H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 305.38 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97392319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).