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

C29H27N2O5+ — CID 66842679

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)-N-phenylpropanamide
SMILESCOc1ccc2c(C(C)C(=O)Nc3ccccc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C29H26N2O5/c1-17(29(32)30-19-7-5-4-6-8-19)26-20-9-10-23(33-2)28(34-3)22(20)15-31-12-11-18-13-24-25(36-16-35-24)14-21(18)27(26)31/h4-10,13-15,17H,11-12,16H2,1-3H3/p+1
InChIKeySYYHRANYZQSCKN-UHFFFAOYSA-O
MW483.54 g/mol
LogP4.84
Rot. Bonds5

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)-N-phenylpropanamide

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 (PubChem CID 66842679) has the molecular formula C29H27N2O5+ and a molecular weight of 483.54 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)-N-phenylpropanamide.

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)-N-phenylpropanamide
PubChem CID66842679
Molecular FormulaC29H27N2O5+
Molecular Weight483.54 g/mol
Exact Mass483.19
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)-N-phenylpropanamide
SMILESCOc1ccc2c(C(C)C(=O)Nc3ccccc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C29H26N2O5/c1-17(29(32)30-19-7-5-4-6-8-19)26-20-9-10-23(33-2)28(34-3)22(20)15-31-12-11-18-13-24-25(36-16-35-24)14-21(18)27(26)31/h4-10,13-15,17H,11-12,16H2,1-3H3/p+1
InChIKeySYYHRANYZQSCKN-UHFFFAOYSA-O
XLogP4.84
TPSA69.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-phenylpropanamide with MolForge

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Related Compounds

(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
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
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
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-(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
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
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
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
21-[3-(1H-indol-2-yl)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 66842462
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-21-(pyridin-2-ylmethyl)-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 bromide
CID 122506803
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 90118391

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)-N-phenylpropanamide?
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)-N-phenylpropanamide (CID 66842679) 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)-N-phenylpropanamide.
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)-N-phenylpropanamide?
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)-N-phenylpropanamide is COc1ccc2c(C(C)C(=O)Nc3ccccc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.
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)-N-phenylpropanamide?
The InChIKey is SYYHRANYZQSCKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26N2O5/c1-17(29(32)30-19-7-5-4-6-8-19)26-20-9-10-23(33-2)28(34-3)22(20)15-31-12-11-18-13-24-25(36-16-35-24)14-21(18)27(26)31/h4-10,13-15,17H,11-12,16H2,1-3H3/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)-N-phenylpropanamide?
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 has a molecular weight of 483.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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)-N-phenylpropanamide is sourced from PubChem (CID 66842679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).