2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide

C29H27N2O6+ — CID 66842681

IUPAC2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(N)=O)c2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc1
InChIInChI=1S/C29H26N2O6/c1-33-18-6-4-16(5-7-18)25(29(30)32)26-19-8-9-22(34-2)28(35-3)21(19)14-31-11-10-17-12-23-24(37-15-36-23)13-20(17)27(26)31/h4-9,12-14,25H,10-11,15H2,1-3H3,(H-,30,32)/p+1
InChIKeyDPKOTCHOLBXPKM-UHFFFAOYSA-O
MW499.54 g/mol
LogP3.72
Rot. Bonds6

About 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide

2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide (PubChem CID 66842681) has the molecular formula C29H27N2O6+ and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide
PubChem CID66842681
Molecular FormulaC29H27N2O6+
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(N)=O)c2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc1
InChIInChI=1S/C29H26N2O6/c1-33-18-6-4-16(5-7-18)25(29(30)32)26-19-8-9-22(34-2)28(35-3)21(19)14-31-11-10-17-12-23-24(37-15-36-23)13-20(17)27(26)31/h4-9,12-14,25H,10-11,15H2,1-3H3,(H-,30,32)/p+1
InChIKeyDPKOTCHOLBXPKM-UHFFFAOYSA-O
XLogP3.72
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-amino-2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide
CID 66842687
2-amino-2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-1-(4-hydroxyphenyl)ethanone
CID 66842478
21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 50899609
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-ol chloride
CID 24827073
2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-N-phenylpropanamide
CID 66842679
methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate
CID 10206519
(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-phenylmethanone
CID 3542629
21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene iodide
CID 50899510
propan-2-yl 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)methyl]benzoate
CID 71612318
ethyl 4-[2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)ethyl]benzoate
CID 50898818
[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride
CID 52943114
[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate
CID 52940709

Frequently Asked Questions

What is the IUPAC name of 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide (CID 66842681) is 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(N)=O)c2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc1.
What is the InChIKey of 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is DPKOTCHOLBXPKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26N2O6/c1-33-18-6-4-16(5-7-18)25(29(30)32)26-19-8-9-22(34-2)28(35-3)21(19)14-31-11-10-17-12-23-24(37-15-36-23)13-20(17)27(26)31/h4-9,12-14,25H,10-11,15H2,1-3H3,(H-,30,32)/p+1.
What are the key properties of 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide?
2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 499.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 66842681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).