4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole

C25H27N7O2 — CID 144912824

IUPAC4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole
SMILESCCn1nc2cc1Nc1nc(nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c13)CCC2C
InChIInChI=1S/C25H27N7O2/c1-6-32-21-11-17(30-32)12(2)7-8-20-27-24-23(25(28-20)29-21)15-10-19(33-5)16(9-18(15)26-24)22-13(3)31-34-14(22)4/h9-12H,6-8H2,1-5H3,(H2,26,27,28,29)
InChIKeyPXUAZONNOWDKDK-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.40
Rot. Bonds3

About 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole

4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 144912824) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID144912824
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole
SMILESCCn1nc2cc1Nc1nc(nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c13)CCC2C
InChIInChI=1S/C25H27N7O2/c1-6-32-21-11-17(30-32)12(2)7-8-20-27-24-23(25(28-20)29-21)15-10-19(33-5)16(9-18(15)26-24)22-13(3)31-34-14(22)4/h9-12H,6-8H2,1-5H3,(H2,26,27,28,29)
InChIKeyPXUAZONNOWDKDK-UHFFFAOYSA-N
XLogP5.40
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole (CID 144912824) is 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole is CCn1nc2cc1Nc1nc(nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c13)CCC2C.
What is the InChIKey of 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is PXUAZONNOWDKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-6-32-21-11-17(30-32)12(2)7-8-20-27-24-23(25(28-20)29-21)15-10-19(33-5)16(9-18(15)26-24)22-13(3)31-34-14(22)4/h9-12H,6-8H2,1-5H3,(H2,26,27,28,29).
What are the key properties of 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole?
4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 457.54 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 144912824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).