N-[2-(dimethylamino)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

C21H20N4O2 — CID 162763961

IUPACN-[2-(dimethylamino)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
SMILESCN(C)CCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIInChI=1S/C21H20N4O2/c1-24(2)13-11-22-20(26)17-8-5-12-25-19(17)23-18-15-7-4-3-6-14(15)9-10-16(18)21(25)27/h3-10,12H,11,13H2,1-2H3,(H,22,26)
InChIKeyJURVYRCHCAKIQC-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.29
Rot. Bonds4

About N-[2-(dimethylamino)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-(dimethylamino)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 162763961) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[2-(dimethylamino)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-(dimethylamino)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 CID162763961
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-[2-(dimethylamino)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
SMILESCN(C)CCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIInChI=1S/C21H20N4O2/c1-24(2)13-11-22-20(26)17-8-5-12-25-19(17)23-18-15-7-4-3-6-14(15)9-10-16(18)21(25)27/h3-10,12H,11,13H2,1-2H3,(H,22,26)
InChIKeyJURVYRCHCAKIQC-UHFFFAOYSA-N
XLogP2.29
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.29
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 N-[2-(dimethylamino)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-(dimethylamino)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 162763961) is N-[2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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 CN(C)CCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12.
What is the InChIKey of N-[2-(dimethylamino)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 JURVYRCHCAKIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-24(2)13-11-22-20(26)17-8-5-12-25-19(17)23-18-15-7-4-3-6-14(15)9-10-16(18)21(25)27/h3-10,12H,11,13H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(dimethylamino)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-(dimethylamino)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 360.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)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 162763961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).