21-[2-[benzyl(tert-butyl)amino]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

C32H33N3O5 — CID 11238021

IUPAC21-[2-[benzyl(tert-butyl)amino]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)C(C)(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C32H33N3O5/c1-32(2,3)34(18-20-9-7-6-8-10-20)11-12-35-30-23-15-28-29(40-19-39-28)16-25(23)33-17-24(30)21-13-26(37-4)27(38-5)14-22(21)31(35)36/h6-10,13-17H,11-12,18-19H2,1-5H3
InChIKeyJXLPQNBZAHZTEV-UHFFFAOYSA-N
MW539.63 g/mol
LogP5.75
Rot. Bonds7

About 21-[2-[benzyl(tert-butyl)amino]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-[benzyl(tert-butyl)amino]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 11238021) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 21-[2-[benzyl(tert-butyl)amino]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-[benzyl(tert-butyl)amino]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 CID11238021
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name21-[2-[benzyl(tert-butyl)amino]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)C(C)(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C32H33N3O5/c1-32(2,3)34(18-20-9-7-6-8-10-20)11-12-35-30-23-15-28-29(40-19-39-28)16-25(23)33-17-24(30)21-13-26(37-4)27(38-5)14-22(21)31(35)36/h6-10,13-17H,11-12,18-19H2,1-5H3
InChIKeyJXLPQNBZAHZTEV-UHFFFAOYSA-N
XLogP5.75
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.75
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-[benzyl(tert-butyl)amino]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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 21-[2-[benzyl(tert-butyl)amino]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-[benzyl(tert-butyl)amino]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 11238021) is 21-[2-[benzyl(tert-butyl)amino]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-[benzyl(tert-butyl)amino]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-[benzyl(tert-butyl)amino]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)C(C)(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 21-[2-[benzyl(tert-butyl)amino]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 JXLPQNBZAHZTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-32(2,3)34(18-20-9-7-6-8-10-20)11-12-35-30-23-15-28-29(40-19-39-28)16-25(23)33-17-24(30)21-13-26(37-4)27(38-5)14-22(21)31(35)36/h6-10,13-17H,11-12,18-19H2,1-5H3.
What are the key properties of 21-[2-[benzyl(tert-butyl)amino]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-[benzyl(tert-butyl)amino]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 539.63 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-[benzyl(tert-butyl)amino]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 11238021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).