21-[2-(diethylamino)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

C25H27N3O5 — CID 10275630

IUPAC21-[2-(diethylamino)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
SMILESCCN(CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C25H27N3O5/c1-5-27(6-2)7-8-28-24-17-11-22-23(33-14-32-22)12-19(17)26-13-18(24)15-9-20(30-3)21(31-4)10-16(15)25(28)29/h9-13H,5-8,14H2,1-4H3
InChIKeyLJDHPGBKAIDRDH-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.79
Rot. Bonds7

About 21-[2-(diethylamino)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-(diethylamino)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 10275630) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 21-[2-(diethylamino)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-(diethylamino)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 CID10275630
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name21-[2-(diethylamino)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
SMILESCCN(CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C25H27N3O5/c1-5-27(6-2)7-8-28-24-17-11-22-23(33-14-32-22)12-19(17)26-13-18(24)15-9-20(30-3)21(31-4)10-16(15)25(28)29/h9-13H,5-8,14H2,1-4H3
InChIKeyLJDHPGBKAIDRDH-UHFFFAOYSA-N
XLogP3.79
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.79
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-(diethylamino)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-(diethylamino)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-(diethylamino)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 10275630) is 21-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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 CCN(CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 21-[2-(diethylamino)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 LJDHPGBKAIDRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-5-27(6-2)7-8-28-24-17-11-22-23(33-14-32-22)12-19(17)26-13-18(24)15-9-20(30-3)21(31-4)10-16(15)25(28)29/h9-13H,5-8,14H2,1-4H3.
What are the key properties of 21-[2-(diethylamino)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-(diethylamino)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 449.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-(diethylamino)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 10275630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).