21-[2-(dibenzylamino)ethyl]-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

C35H31N3O5 — CID 11180646

IUPAC21-[2-(dibenzylamino)ethyl]-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
SMILESCOc1cc2c(=O)n(CCN(Cc3ccccc3)Cc3ccccc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C35H31N3O5/c1-40-30-15-25-26(16-31(30)41-2)35(39)38(34-27-17-32-33(43-22-42-32)18-29(27)36-19-28(25)34)14-13-37(20-23-9-5-3-6-10-23)21-24-11-7-4-8-12-24/h3-12,15-19H,13-14,20-22H2,1-2H3
InChIKeyZTQAXIHDOOYUQS-UHFFFAOYSA-N
MW573.65 g/mol
LogP6.15
Rot. Bonds9

About 21-[2-(dibenzylamino)ethyl]-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

21-[2-(dibenzylamino)ethyl]-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 (PubChem CID 11180646) has the molecular formula C35H31N3O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is 21-[2-(dibenzylamino)ethyl]-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.

Molecular Properties

Compound Name21-[2-(dibenzylamino)ethyl]-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
PubChem CID11180646
Molecular FormulaC35H31N3O5
Molecular Weight573.65 g/mol
Exact Mass573.23
IUPAC Name21-[2-(dibenzylamino)ethyl]-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
SMILESCOc1cc2c(=O)n(CCN(Cc3ccccc3)Cc3ccccc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C35H31N3O5/c1-40-30-15-25-26(16-31(30)41-2)35(39)38(34-27-17-32-33(43-22-42-32)18-29(27)36-19-28(25)34)14-13-37(20-23-9-5-3-6-10-23)21-24-11-7-4-8-12-24/h3-12,15-19H,13-14,20-22H2,1-2H3
InChIKeyZTQAXIHDOOYUQS-UHFFFAOYSA-N
XLogP6.15
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 21-[2-(dibenzylamino)ethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[2-(dibenzylamino)ethyl]-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?
The IUPAC name of 21-[2-(dibenzylamino)ethyl]-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 11180646) is 21-[2-(dibenzylamino)ethyl]-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.
What is the SMILES notation for 21-[2-(dibenzylamino)ethyl]-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?
The canonical SMILES for 21-[2-(dibenzylamino)ethyl]-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 is COc1cc2c(=O)n(CCN(Cc3ccccc3)Cc3ccccc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 21-[2-(dibenzylamino)ethyl]-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?
The InChIKey is ZTQAXIHDOOYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O5/c1-40-30-15-25-26(16-31(30)41-2)35(39)38(34-27-17-32-33(43-22-42-32)18-29(27)36-19-28(25)34)14-13-37(20-23-9-5-3-6-10-23)21-24-11-7-4-8-12-24/h3-12,15-19H,13-14,20-22H2,1-2H3.
What are the key properties of 21-[2-(dibenzylamino)ethyl]-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?
21-[2-(dibenzylamino)ethyl]-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 has a molecular weight of 573.65 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-(dibenzylamino)ethyl]-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 is sourced from PubChem (CID 11180646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).