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-carboxylic acid

C21H15NO6 — CID 67471896

IUPAC16,17-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-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C21H15NO6/c1-25-17-4-11-12(5-18(17)26-2)15-8-22-16-7-20-19(27-9-28-20)6-13(16)10(15)3-14(11)21(23)24/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyNRQYOTDTNSVARM-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.99
Rot. Bonds3

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 67471896) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name16,17-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-carboxylic acid
PubChem CID67471896
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name16,17-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-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C21H15NO6/c1-25-17-4-11-12(5-18(17)26-2)15-8-22-16-7-20-19(27-9-28-20)6-13(16)10(15)3-14(11)21(23)24/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyNRQYOTDTNSVARM-UHFFFAOYSA-N
XLogP3.99
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-carboxylic acid with MolForge

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Related Compounds

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;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-21-carboxamide
CID 160731227
4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine
CID 44572781
8-(diethylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 39732445
9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
CID 141238294
16,17-dimethoxy-21-[2-(4-methylpiperazin-1-yl)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 22139509
21-[3-(dimethylamino)propyl]-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 22139501
16,17-dimethoxy-5,7,20-trioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene
CID 10215314
[1,3]dioxolo[4,5-g]cinnoline-4-carboxylic acid
CID 23401185
6-[(4-methoxyphenoxy)methyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 4183514
6,8-dimethoxy-[1,3]dioxolo[4,5-g]quinoline
CID 849845
16,17-dimethoxy-21-(oxolan-2-ylmethyl)-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 46897573
16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]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 44588979

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 67471896) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is COc1cc2c(C(=O)O)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is NRQYOTDTNSVARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c1-25-17-4-11-12(5-18(17)26-2)15-8-22-16-7-20-19(27-9-28-20)6-13(16)10(15)3-14(11)21(23)24/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 377.35 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 67471896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).