9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide

C20H20N4O4 — CID 162763916

IUPAC9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4c(cc3nc12)OCO4
InChIInChI=1S/C20H20N4O4/c25-19(21-5-9-23-6-1-2-7-23)13-4-3-8-24-18(13)22-15-11-17-16(27-12-28-17)10-14(15)20(24)26/h3-4,8,10-11H,1-2,5-7,9,12H2,(H,21,25)
InChIKeyUUUWKMLMYLFWOR-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.40
Rot. Bonds4

About 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide

9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide (PubChem CID 162763916) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide.

Molecular Properties

Compound Name9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
PubChem CID162763916
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4c(cc3nc12)OCO4
InChIInChI=1S/C20H20N4O4/c25-19(21-5-9-23-6-1-2-7-23)13-4-3-8-24-18(13)22-15-11-17-16(27-12-28-17)10-14(15)20(24)26/h3-4,8,10-11H,1-2,5-7,9,12H2,(H,21,25)
InChIKeyUUUWKMLMYLFWOR-UHFFFAOYSA-N
XLogP1.40
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The IUPAC name of 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide (CID 162763916) is 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide.
What is the SMILES notation for 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The canonical SMILES for 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide is O=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4c(cc3nc12)OCO4.
What is the InChIKey of 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The InChIKey is UUUWKMLMYLFWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-19(21-5-9-23-6-1-2-7-23)13-4-3-8-24-18(13)22-15-11-17-16(27-12-28-17)10-14(15)20(24)26/h3-4,8,10-11H,1-2,5-7,9,12H2,(H,21,25).
What are the key properties of 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide is sourced from PubChem (CID 162763916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).