5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one

C21H23NO5 — CID 503963

IUPAC5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one
SMILESCOc1ccc2c(c1OC)C(=O)Cc1cc3c(cc1CN(C)CC2)OCO3
InChIInChI=1S/C21H23NO5/c1-22-7-6-13-4-5-17(24-2)21(25-3)20(13)16(23)8-14-9-18-19(27-12-26-18)10-15(14)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
InChIKeyIQMNEXSNDKWUSQ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.85
Rot. Bonds2

About 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one

5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one (PubChem CID 503963) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one.

Molecular Properties

Compound Name5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one
PubChem CID503963
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one
SMILESCOc1ccc2c(c1OC)C(=O)Cc1cc3c(cc1CN(C)CC2)OCO3
InChIInChI=1S/C21H23NO5/c1-22-7-6-13-4-5-17(24-2)21(25-3)20(13)16(23)8-14-9-18-19(27-12-26-18)10-15(14)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
InChIKeyIQMNEXSNDKWUSQ-UHFFFAOYSA-N
XLogP2.85
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one with MolForge

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Related Compounds

7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
CID 25210836
8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 46918853
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561
(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
CID 629720
6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
2,3-dihydroxy-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one
CID 14355598
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
CID 71586830
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;hydrobromide
CID 175174260
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azoniatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one chloride
CID 43834458

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one?
The IUPAC name of 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one (CID 503963) is 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one.
What is the SMILES notation for 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one?
The canonical SMILES for 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one is COc1ccc2c(c1OC)C(=O)Cc1cc3c(cc1CN(C)CC2)OCO3.
What is the InChIKey of 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one?
The InChIKey is IQMNEXSNDKWUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-22-7-6-13-4-5-17(24-2)21(25-3)20(13)16(23)8-14-9-18-19(27-12-26-18)10-15(14)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3.
What are the key properties of 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one?
5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one has a molecular weight of 369.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one is sourced from PubChem (CID 503963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).