(1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

About (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 133120062) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name	(1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID	133120062
Molecular Formula	C22H25N3O5
Molecular Weight	411.46 g/mol
Exact Mass	411.18
IUPAC Name	(1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILES	CN1CCN(C(=O)C2C3C(=O)N(CCOc4ccccc4)C[C@]34C=C[C@H]2O4)CC1=O
InChI	InChI=1S/C22H25N3O5/c1-23-9-10-24(13-17(23)26)20(27)18-16-7-8-22(30-16)14-25(21(28)19(18)22)11-12-29-15-5-3-2-4-6-15/h2-8,16,18-19H,9-14H2,1H3/t16-,18?,19?,22-/m1/s1
InChIKey	AMGHHFFHGUMTJQ-PZNXAURZSA-N
XLogP	0.15
TPSA	79.39 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The IUPAC name of (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 133120062) is (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

What is the SMILES notation for (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The canonical SMILES for (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CN1CCN(C(=O)C2C3C(=O)N(CCOc4ccccc4)C[C@]34C=C[C@H]2O4)CC1=O.

What is the InChIKey of (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The InChIKey is AMGHHFFHGUMTJQ-PZNXAURZSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-23-9-10-24(13-17(23)26)20(27)18-16-7-8-22(30-16)14-25(21(28)19(18)22)11-12-29-15-5-3-2-4-6-15/h2-8,16,18-19H,9-14H2,1H3/t16-,18?,19?,22-/m1/s1.

What are the key properties of (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

(1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 411.46 g/mol, XLogP of 0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 133120062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).