21-[2-[benzyl(methyl)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

C29H27N3O5 — CID 11179500

IUPAC21-[2-[benzyl(methyl)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(C)Cc3ccccc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C29H27N3O5/c1-31(16-18-7-5-4-6-8-18)9-10-32-28-21-13-26-27(37-17-36-26)14-23(21)30-15-22(28)19-11-24(34-2)25(35-3)12-20(19)29(32)33/h4-8,11-15H,9-10,16-17H2,1-3H3
InChIKeyVSRFWSKODMQGLJ-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.58
Rot. Bonds7

About 21-[2-[benzyl(methyl)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(methyl)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 11179500) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 21-[2-[benzyl(methyl)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(methyl)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 CID11179500
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name21-[2-[benzyl(methyl)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(C)Cc3ccccc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C29H27N3O5/c1-31(16-18-7-5-4-6-8-18)9-10-32-28-21-13-26-27(37-17-36-26)14-23(21)30-15-22(28)19-11-24(34-2)25(35-3)12-20(19)29(32)33/h4-8,11-15H,9-10,16-17H2,1-3H3
InChIKeyVSRFWSKODMQGLJ-UHFFFAOYSA-N
XLogP4.58
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.58
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(methyl)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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Frequently Asked Questions

What is the IUPAC name of 21-[2-[benzyl(methyl)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(methyl)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 11179500) is 21-[2-[benzyl(methyl)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(methyl)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(methyl)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(C)Cc3ccccc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 21-[2-[benzyl(methyl)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 VSRFWSKODMQGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-31(16-18-7-5-4-6-8-18)9-10-32-28-21-13-26-27(37-17-36-26)14-23(21)30-15-22(28)19-11-24(34-2)25(35-3)12-20(19)29(32)33/h4-8,11-15H,9-10,16-17H2,1-3H3.
What are the key properties of 21-[2-[benzyl(methyl)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(methyl)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 497.55 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-[benzyl(methyl)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 11179500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).