ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine

C22H32N4O3 — CID 90711913

IUPACethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESCC.CCCCC(=O)OC.Nc1nc2ccccc2c2c1nc1n2CCOCC1
InChIInChI=1S/C14H14N4O.C6H12O2.C2H6/c15-14-12-13(9-3-1-2-4-10(9)16-14)18-6-8-19-7-5-11(18)17-12;1-3-4-5-6(7)8-2;1-2/h1-4H,5-8H2,(H2,15,16);3-5H2,1-2H3;1-2H3
InChIKeyOPFKZUIMATVDRL-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.12
Rot. Bonds3

About ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine

ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine (PubChem CID 90711913) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine.

Molecular Properties

Compound Nameethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine
PubChem CID90711913
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nameethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESCC.CCCCC(=O)OC.Nc1nc2ccccc2c2c1nc1n2CCOCC1
InChIInChI=1S/C14H14N4O.C6H12O2.C2H6/c15-14-12-13(9-3-1-2-4-10(9)16-14)18-6-8-19-7-5-11(18)17-12;1-3-4-5-6(7)8-2;1-2/h1-4H,5-8H2,(H2,15,16);3-5H2,1-2H3;1-2H3
InChIKeyOPFKZUIMATVDRL-UHFFFAOYSA-N
XLogP4.12
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine with MolForge

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Related Compounds

4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-1-morpholin-4-ylbutan-1-one
CID 57447015
9-amino-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaene-14-carboxylic acid
CID 66958498
2-[(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl)oxy]-1-morpholin-4-ylethanone
CID 11574514
(2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate
CID 158477509
N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide
CID 76813304
methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate
CID 23381326
9-amino-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaene-14-carbaldehyde;2-methylpropan-2-ol
CID 143078032
2-N-butyl-1-propylimidazo[4,5-c]quinoline-2,4-diamine;ethane
CID 143201895
N-[3-[4-amino-2-(2-hydroxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]morpholine-4-carboxamide
CID 11856661
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate
CID 25106691
7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-1-aminooxyheptan-2-one
CID 165105323
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate
CID 25106601

Frequently Asked Questions

What is the IUPAC name of ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The IUPAC name of ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine (CID 90711913) is ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine.
What is the SMILES notation for ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The canonical SMILES for ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine is CC.CCCCC(=O)OC.Nc1nc2ccccc2c2c1nc1n2CCOCC1.
What is the InChIKey of ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The InChIKey is OPFKZUIMATVDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O.C6H12O2.C2H6/c15-14-12-13(9-3-1-2-4-10(9)16-14)18-6-8-19-7-5-11(18)17-12;1-3-4-5-6(7)8-2;1-2/h1-4H,5-8H2,(H2,15,16);3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine?
ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine has a molecular weight of 400.52 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine is sourced from PubChem (CID 90711913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).