2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile

C25H24N4O5 — CID 44588955

IUPAC2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile
SMILESCCN(CC#N)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C25H24N4O5/c1-4-28(6-5-26)7-8-29-24-17-11-22-23(34-14-33-22)12-19(17)27-13-18(24)15-9-20(31-2)21(32-3)10-16(15)25(29)30/h9-13H,4,6-8,14H2,1-3H3
InChIKeyLOJRVBXMZLTTHL-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.29
Rot. Bonds7

About 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile

2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile (PubChem CID 44588955) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile
PubChem CID44588955
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile
SMILESCCN(CC#N)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C25H24N4O5/c1-4-28(6-5-26)7-8-29-24-17-11-22-23(34-14-33-22)12-19(17)27-13-18(24)15-9-20(31-2)21(32-3)10-16(15)25(29)30/h9-13H,4,6-8,14H2,1-3H3
InChIKeyLOJRVBXMZLTTHL-UHFFFAOYSA-N
XLogP3.29
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile?
The IUPAC name of 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile (CID 44588955) is 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile.
What is the SMILES notation for 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile?
The canonical SMILES for 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile is CCN(CC#N)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile?
The InChIKey is LOJRVBXMZLTTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-4-28(6-5-26)7-8-29-24-17-11-22-23(34-14-33-22)12-19(17)27-13-18(24)15-9-20(31-2)21(32-3)10-16(15)25(29)30/h9-13H,4,6-8,14H2,1-3H3.
What are the key properties of 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile?
2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile has a molecular weight of 460.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(16,17-dimethoxy-20-oxo-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-21-yl)ethyl-ethylamino]acetonitrile is sourced from PubChem (CID 44588955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).