N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide

C20H18N4O2 — CID 162763963

IUPACN-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
SMILESCNCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIInChI=1S/C20H18N4O2/c1-21-10-11-22-19(25)16-7-4-12-24-18(16)23-17-14-6-3-2-5-13(14)8-9-15(17)20(24)26/h2-9,12,21H,10-11H2,1H3,(H,22,25)
InChIKeyIRKGQXHMYKLWGS-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.95
Rot. Bonds4

About N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide

N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide (PubChem CID 162763963) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
PubChem CID162763963
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC NameN-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
SMILESCNCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIInChI=1S/C20H18N4O2/c1-21-10-11-22-19(25)16-7-4-12-24-18(16)23-17-14-6-3-2-5-13(14)8-9-15(17)20(24)26/h2-9,12,21H,10-11H2,1H3,(H,22,25)
InChIKeyIRKGQXHMYKLWGS-UHFFFAOYSA-N
XLogP1.95
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide?
The IUPAC name of N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide (CID 162763963) is N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide is CNCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12.
What is the InChIKey of N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide?
The InChIKey is IRKGQXHMYKLWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-21-10-11-22-19(25)16-7-4-12-24-18(16)23-17-14-6-3-2-5-13(14)8-9-15(17)20(24)26/h2-9,12,21H,10-11H2,1H3,(H,22,25).
What are the key properties of N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide?
N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide is sourced from PubChem (CID 162763963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).