17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid

C21H21NO6 — CID 155533758

IUPAC17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN1C(C(=O)O)Cc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C21H21NO6/c1-25-17-5-11-3-15-14-8-20-19(27-10-28-20)6-12(14)4-16(21(23)24)22(15)9-13(11)7-18(17)26-2/h5-8,15-16H,3-4,9-10H2,1-2H3,(H,23,24)
InChIKeyVIZBTLYHJHIQTH-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.54
Rot. Bonds3

About 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid

17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid (PubChem CID 155533758) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid.

Molecular Properties

Compound Name17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid
PubChem CID155533758
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN1C(C(=O)O)Cc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C21H21NO6/c1-25-17-5-11-3-15-14-8-20-19(27-10-28-20)6-12(14)4-16(21(23)24)22(15)9-13(11)7-18(17)26-2/h5-8,15-16H,3-4,9-10H2,1-2H3,(H,23,24)
InChIKeyVIZBTLYHJHIQTH-UHFFFAOYSA-N
XLogP2.54
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid with MolForge

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Related Compounds

[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
CID 11122143
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
CID 71110289
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 3082467
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 44575219
17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
CID 144739992
1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110635928
2-amino-1-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)ethanone
CID 19034010
(11R)-14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 102115627
14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 10426459
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 11279643
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453

Frequently Asked Questions

What is the IUPAC name of 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid?
The IUPAC name of 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid (CID 155533758) is 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid.
What is the SMILES notation for 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid?
The canonical SMILES for 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid is COc1cc2c(cc1OC)CN1C(C(=O)O)Cc3cc4c(cc3C1C2)OCO4.
What is the InChIKey of 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid?
The InChIKey is VIZBTLYHJHIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-25-17-5-11-3-15-14-8-20-19(27-10-28-20)6-12(14)4-16(21(23)24)22(15)9-13(11)7-18(17)26-2/h5-8,15-16H,3-4,9-10H2,1-2H3,(H,23,24).
What are the key properties of 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid?
17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid is sourced from PubChem (CID 155533758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).