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

C23H23N3O5 — CID 22256570

IUPAC20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
SMILESCOc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN(C)C)c2cc1OC)OCO5
InChIInChI=1S/C23H23N3O5/c1-25(2)5-6-26-17-10-19(29-4)18(28-3)7-13(17)15-11-24-16-9-21-20(30-12-31-21)8-14(16)22(15)23(26)27/h7-11H,5-6,12H2,1-4H3
InChIKeySHMDFWDMFPPDCM-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.01
Rot. Bonds5

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

20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one (PubChem CID 22256570) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one.

Molecular Properties

Compound Name20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
PubChem CID22256570
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
SMILESCOc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN(C)C)c2cc1OC)OCO5
InChIInChI=1S/C23H23N3O5/c1-25(2)5-6-26-17-10-19(29-4)18(28-3)7-13(17)15-11-24-16-9-21-20(30-12-31-21)8-14(16)22(15)23(26)27/h7-11H,5-6,12H2,1-4H3
InChIKeySHMDFWDMFPPDCM-UHFFFAOYSA-N
XLogP3.01
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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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
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
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
(5S)-5-ethyl-5-hydroxy-14-pyridin-3-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 146275688
16,17-Dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
CID 11248198
21-[2-(Ethylamino)ethyl]-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
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16,17-Dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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 11351043
20-[3-(Dimethylamino)propyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
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Frequently Asked Questions

What is the IUPAC name of 20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one?
The IUPAC name of 20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one (CID 22256570) is 20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one.
What is the SMILES notation for 20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one?
The canonical SMILES for 20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one is COc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN(C)C)c2cc1OC)OCO5.
What is the InChIKey of 20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one?
The InChIKey is SHMDFWDMFPPDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-25(2)5-6-26-17-10-19(29-4)18(28-3)7-13(17)15-11-24-16-9-21-20(30-12-31-21)8-14(16)22(15)23(26)27/h7-11H,5-6,12H2,1-4H3.
What are the key properties of 20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one?
20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one has a molecular weight of 421.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one is sourced from PubChem (CID 22256570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).