5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

C25H33NO3 — CID 133072840

IUPAC5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
SMILESCCc1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2
InChIInChI=1S/C25H33NO3/c1-2-20-6-7-25-23(17-20)18-21-4-3-5-22(16-21)19-26(10-13-28-14-15-29-25)24-8-11-27-12-9-24/h3-7,16-17,24H,2,8-15,18-19H2,1H3
InChIKeyPFDHYSVSWKBNHZ-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.23
Rot. Bonds2

About 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (PubChem CID 133072840) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.

Molecular Properties

Compound Name5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
PubChem CID133072840
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
SMILESCCc1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2
InChIInChI=1S/C25H33NO3/c1-2-20-6-7-25-23(17-20)18-21-4-3-5-22(16-21)19-26(10-13-28-14-15-29-25)24-8-11-27-12-9-24/h3-7,16-17,24H,2,8-15,18-19H2,1H3
InChIKeyPFDHYSVSWKBNHZ-UHFFFAOYSA-N
XLogP4.23
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene with MolForge

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Related Compounds

15-(cyclopropylmethyl)-5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 133073491
1-(5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-(3-methylphenyl)ethanone
CID 110069146
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072627
2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid
CID 110072808
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072976
1-(5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 110069095
7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene
CID 101240085
15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133079683
15-(1-benzylpiperidin-4-yl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133078602
3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
CID 110068404
2-(dimethylamino)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068361
2-(4-methoxyphenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068390

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The IUPAC name of 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (CID 133072840) is 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.
What is the SMILES notation for 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The canonical SMILES for 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is CCc1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2.
What is the InChIKey of 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The InChIKey is PFDHYSVSWKBNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-2-20-6-7-25-23(17-20)18-21-4-3-5-22(16-21)19-26(10-13-28-14-15-29-25)24-8-11-27-12-9-24/h3-7,16-17,24H,2,8-15,18-19H2,1H3.
What are the key properties of 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene has a molecular weight of 395.54 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is sourced from PubChem (CID 133072840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).