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

C23H30N2O3 — CID 110068361

IUPAC2-(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
SMILESCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CN(C)C)CCOCCO2
InChIInChI=1S/C23H30N2O3/c1-18-7-8-22-21(13-18)15-19-5-4-6-20(14-19)16-25(23(26)17-24(2)3)9-10-27-11-12-28-22/h4-8,13-14H,9-12,15-17H2,1-3H3
InChIKeyWECUXSUEQRCIAF-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.89
Rot. Bonds2

About 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

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 (PubChem CID 110068361) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID110068361
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-(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
SMILESCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CN(C)C)CCOCCO2
InChIInChI=1S/C23H30N2O3/c1-18-7-8-22-21(13-18)15-19-5-4-6-20(14-19)16-25(23(26)17-24(2)3)9-10-27-11-12-28-22/h4-8,13-14H,9-12,15-17H2,1-3H3
InChIKeyWECUXSUEQRCIAF-UHFFFAOYSA-N
XLogP2.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-(dimethylamino)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 133078387
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-(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
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
(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone
CID 110068415
1-[5-[(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-4-pyrazol-1-ylbutan-1-one
CID 155994359
3-phenyl-1-(5-propan-2-yl-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 110065237
1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 155994331
3-(1,3-dimethylpyrazol-4-yl)-1-(5-fluoro-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 133079076
2-[methyl-[15-(2-methylpropyl)-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 110072790
(4-hydroxypiperidin-1-yl)-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072850
1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 155994319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CN(C)C)CCOCCO2.
What is the InChIKey of 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?
The InChIKey is WECUXSUEQRCIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-18-7-8-22-21(13-18)15-19-5-4-6-20(14-19)16-25(23(26)17-24(2)3)9-10-27-11-12-28-22/h4-8,13-14H,9-12,15-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 382.50 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110068361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).