N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide

C28H28N2O6 — CID 66842383

IUPACN-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide
SMILESCOc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2CNC(=O)c1ccc(O)cc1)OCO4
InChIInChI=1S/C28H28N2O6/c1-33-23-8-7-19-21(13-29-28(32)16-3-5-18(31)6-4-16)26-20-12-25-24(35-15-36-25)11-17(20)9-10-30(26)14-22(19)27(23)34-2/h3-8,11-12,21,26,31H,9-10,13-15H2,1-2H3,(H,29,32)
InChIKeyHTQBEUCQRHYUFA-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.76
Rot. Bonds5

About N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide

N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide (PubChem CID 66842383) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide
PubChem CID66842383
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC NameN-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide
SMILESCOc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2CNC(=O)c1ccc(O)cc1)OCO4
InChIInChI=1S/C28H28N2O6/c1-33-23-8-7-19-21(13-29-28(32)16-3-5-18(31)6-4-16)26-20-12-25-24(35-15-36-25)11-17(20)9-10-30(26)14-22(19)27(23)34-2/h3-8,11-12,21,26,31H,9-10,13-15H2,1-2H3,(H,29,32)
InChIKeyHTQBEUCQRHYUFA-UHFFFAOYSA-N
XLogP3.76
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide?
The IUPAC name of N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide (CID 66842383) is N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide.
What is the SMILES notation for N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide?
The canonical SMILES for N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide is COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2CNC(=O)c1ccc(O)cc1)OCO4.
What is the InChIKey of N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide?
The InChIKey is HTQBEUCQRHYUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-33-23-8-7-19-21(13-29-28(32)16-3-5-18(31)6-4-16)26-20-12-25-24(35-15-36-25)11-17(20)9-10-30(26)14-22(19)27(23)34-2/h3-8,11-12,21,26,31H,9-10,13-15H2,1-2H3,(H,29,32).
What are the key properties of N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide?
N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide has a molecular weight of 488.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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-hexaen-21-yl)methyl]-4-hydroxybenzamide is sourced from PubChem (CID 66842383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).