16,17-dimethoxy-21-[2-(propan-2-ylamino)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

C23H24N4O5 — CID 25022740

IUPAC16,17-dimethoxy-21-[2-(propan-2-ylamino)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
SMILESCOc1cc2c(=O)n(CCNC(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C23H24N4O5/c1-12(2)24-5-6-27-22-15-9-19-20(32-11-31-19)10-16(15)25-26-21(22)13-7-17(29-3)18(30-4)8-14(13)23(27)28/h7-10,12,24H,5-6,11H2,1-4H3
InChIKeyLOCZJAWQZKWQFJ-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.84
Rot. Bonds6

About 16,17-dimethoxy-21-[2-(propan-2-ylamino)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

16,17-dimethoxy-21-[2-(propan-2-ylamino)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 (PubChem CID 25022740) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 16,17-dimethoxy-21-[2-(propan-2-ylamino)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.

Molecular Properties

Compound Name16,17-dimethoxy-21-[2-(propan-2-ylamino)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
PubChem CID25022740
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name16,17-dimethoxy-21-[2-(propan-2-ylamino)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
SMILESCOc1cc2c(=O)n(CCNC(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C23H24N4O5/c1-12(2)24-5-6-27-22-15-9-19-20(32-11-31-19)10-16(15)25-26-21(22)13-7-17(29-3)18(30-4)8-14(13)23(27)28/h7-10,12,24H,5-6,11H2,1-4H3
InChIKeyLOCZJAWQZKWQFJ-UHFFFAOYSA-N
XLogP2.84
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-21-[2-(propan-2-ylamino)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 with MolForge

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Related Compounds

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
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
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
CID 11316140
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
21-[2-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-16,17-dimethoxy-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 24881093
21-(2-Hydroxyethyl)-16,17-dimethoxy-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 25167903
21-[2-[2-(Dimethylamino)ethyl-methylamino]ethyl]-16,17-dimethoxy-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 44448918
21-[2-[2-(Dimethylamino)ethyl-methylamino]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
CID 44448949
21-[2-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]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
CID 44448950
21-[2-[Benzyl(methyl)amino]ethyl]-16,17-dimethoxy-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 44586992

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-[2-(propan-2-ylamino)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?
The IUPAC name of 16,17-dimethoxy-21-[2-(propan-2-ylamino)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 25022740) is 16,17-dimethoxy-21-[2-(propan-2-ylamino)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.
What is the SMILES notation for 16,17-dimethoxy-21-[2-(propan-2-ylamino)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?
The canonical SMILES for 16,17-dimethoxy-21-[2-(propan-2-ylamino)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 is COc1cc2c(=O)n(CCNC(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5.
What is the InChIKey of 16,17-dimethoxy-21-[2-(propan-2-ylamino)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?
The InChIKey is LOCZJAWQZKWQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-12(2)24-5-6-27-22-15-9-19-20(32-11-31-19)10-16(15)25-26-21(22)13-7-17(29-3)18(30-4)8-14(13)23(27)28/h7-10,12,24H,5-6,11H2,1-4H3.
What are the key properties of 16,17-dimethoxy-21-[2-(propan-2-ylamino)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?
16,17-dimethoxy-21-[2-(propan-2-ylamino)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 has a molecular weight of 436.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-[2-(propan-2-ylamino)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 is sourced from PubChem (CID 25022740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).