21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

C21H19N3O5 — CID 11440778

IUPAC21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C21H19N3O5/c1-26-16-5-11-12(6-17(16)27-2)21(25)24(4-3-22)20-13-7-18-19(29-10-28-18)8-15(13)23-9-14(11)20/h5-9H,3-4,10,22H2,1-2H3
InChIKeyQOVVSZDKEQNEBI-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.41
Rot. Bonds4

About 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (PubChem CID 11440778) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.

Molecular Properties

Compound Name21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
PubChem CID11440778
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C21H19N3O5/c1-26-16-5-11-12(6-17(16)27-2)21(25)24(4-3-22)20-13-7-18-19(29-10-28-18)8-15(13)23-9-14(11)20/h5-9H,3-4,10,22H2,1-2H3
InChIKeyQOVVSZDKEQNEBI-UHFFFAOYSA-N
XLogP2.41
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tariquidar
CID 148201
Genz-644282
CID 10294813
Arc-111
CID 9888428
2,3-Dimethoxy-11-[2-(dimethylamino)ethyl]-11,12-dihydro-8,9-(methylenedioxy)-5,6,11-triazachrysene-12-one
CID 10070851
N-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
CID 10321387
6-[(6,7-Dimethoxy-4-quinolinyl)oxy]-N-ethyl-1-naphthalenecarboxamide
CID 11486459
21-(2-Hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 22139503
13-[2-(Dimethylamino)ethyl]-2,3-dimethoxybenzo[h][1,3]benzodioxolo[5,6-c][2,6]naphthyridin-12(13H)-one
CID 22256570
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(4-fluoro-3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24849200
N-(4-tert-butylphenyl)-2-((6,7-dimethoxyquinolin-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24960308
16,17-Dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 25022739
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 44568608

Frequently Asked Questions

What is the IUPAC name of 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The IUPAC name of 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (CID 11440778) is 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.
What is the SMILES notation for 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The canonical SMILES for 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is COc1cc2c(=O)n(CCN)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The InChIKey is QOVVSZDKEQNEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-26-16-5-11-12(6-17(16)27-2)21(25)24(4-3-22)20-13-7-18-19(29-10-28-18)8-15(13)23-9-14(11)20/h5-9H,3-4,10,22H2,1-2H3.
What are the key properties of 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one has a molecular weight of 393.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2-aminoethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is sourced from PubChem (CID 11440778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).