18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide

C23H22N4O2 — CID 166631691

IUPAC18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide
SMILESO=C(NCCN1CCCC1)c1cccn2c(=O)c3c(ccc4ccccc43)nc12
InChIInChI=1S/C23H22N4O2/c28-22(24-11-15-26-12-3-4-13-26)18-8-5-14-27-21(18)25-19-10-9-16-6-1-2-7-17(16)20(19)23(27)29/h1-2,5-10,14H,3-4,11-13,15H2,(H,24,28)
InChIKeyJMGMZEWBNMEOPI-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.83
Rot. Bonds4

About 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide

18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide (PubChem CID 166631691) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide.

Molecular Properties

Compound Name18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide
PubChem CID166631691
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide
SMILESO=C(NCCN1CCCC1)c1cccn2c(=O)c3c(ccc4ccccc43)nc12
InChIInChI=1S/C23H22N4O2/c28-22(24-11-15-26-12-3-4-13-26)18-8-5-14-27-21(18)25-19-10-9-16-6-1-2-7-17(16)20(19)23(27)29/h1-2,5-10,14H,3-4,11-13,15H2,(H,24,28)
InChIKeyJMGMZEWBNMEOPI-UHFFFAOYSA-N
XLogP2.83
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide?
The IUPAC name of 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide (CID 166631691) is 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide.
What is the SMILES notation for 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide?
The canonical SMILES for 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide is O=C(NCCN1CCCC1)c1cccn2c(=O)c3c(ccc4ccccc43)nc12.
What is the InChIKey of 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide?
The InChIKey is JMGMZEWBNMEOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c28-22(24-11-15-26-12-3-4-13-26)18-8-5-14-27-21(18)25-19-10-9-16-6-1-2-7-17(16)20(19)23(27)29/h1-2,5-10,14H,3-4,11-13,15H2,(H,24,28).
What are the key properties of 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide?
18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-oxo-N-(2-pyrrolidin-1-ylethyl)-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaene-13-carboxamide is sourced from PubChem (CID 166631691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).