5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C25H30N2O4 — CID 122233952

IUPAC5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)C(=O)C1CCCN1C(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C25H30N2O4/c1-25(2,3)22(28)19-9-6-12-27(19)23(29)18-14-16-13-15-7-4-10-26-11-5-8-17(20(15)26)21(16)31-24(18)30/h13-14,19H,4-12H2,1-3H3
InChIKeyJPPGTZODDZHQLZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.71
Rot. Bonds2

About 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 122233952) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID122233952
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)C(=O)C1CCCN1C(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C25H30N2O4/c1-25(2,3)22(28)19-9-6-12-27(19)23(29)18-14-16-13-15-7-4-10-26-11-5-8-17(20(15)26)21(16)31-24(18)30/h13-14,19H,4-12H2,1-3H3
InChIKeyJPPGTZODDZHQLZ-UHFFFAOYSA-N
XLogP3.71
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 122233952) is 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC(C)(C)C(=O)C1CCCN1C(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3.
What is the InChIKey of 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is JPPGTZODDZHQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2,3)22(28)19-9-6-12-27(19)23(29)18-14-16-13-15-7-4-10-26-11-5-8-17(20(15)26)21(16)31-24(18)30/h13-14,19H,4-12H2,1-3H3.
What are the key properties of 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 422.53 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 122233952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).