2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide

C23H28Cl2N2O3 — CID 15177773

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide
SMILESC=C1C[C@]2(CC[C@H](N3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O
InChIInChI=1S/C23H28Cl2N2O3/c1-15-13-23(30-22(15)29)8-7-19(27-9-3-4-10-27)20(14-23)26(2)21(28)12-16-5-6-17(24)18(25)11-16/h5-6,11,19-20H,1,3-4,7-10,12-14H2,2H3/t19-,20-,23-/m0/s1
InChIKeyAIGXNGMYDUNNBN-JTAQYXEDSA-N
MW451.39 g/mol
LogP4.25
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide

2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide (PubChem CID 15177773) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide
PubChem CID15177773
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide
SMILESC=C1C[C@]2(CC[C@H](N3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O
InChIInChI=1S/C23H28Cl2N2O3/c1-15-13-23(30-22(15)29)8-7-19(27-9-3-4-10-27)20(14-23)26(2)21(28)12-16-5-6-17(24)18(25)11-16/h5-6,11,19-20H,1,3-4,7-10,12-14H2,2H3/t19-,20-,23-/m0/s1
InChIKeyAIGXNGMYDUNNBN-JTAQYXEDSA-N
XLogP4.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide (CID 15177773) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide is C=C1C[C@]2(CC[C@H](N3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide?
The InChIKey is AIGXNGMYDUNNBN-JTAQYXEDSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-15-13-23(30-22(15)29)8-7-19(27-9-3-4-10-27)20(14-23)26(2)21(28)12-16-5-6-17(24)18(25)11-16/h5-6,11,19-20H,1,3-4,7-10,12-14H2,2H3/t19-,20-,23-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide?
2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide has a molecular weight of 451.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7S,8S)-3-methylidene-2-oxo-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide is sourced from PubChem (CID 15177773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).