3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride

C36H51ClN4O9 — CID 161050282

IUPAC3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride
SMILESCC(=O)NCCC(=O)O.COc1cc2c3c(c1OC)CCC3N(C(=O)CCNC(C)=O)CC2.COc1cc2c3c(c1OC)CCC3NCC2.Cl
InChIInChI=1S/C18H24N2O4.C13H17NO2.C5H9NO3.ClH/c1-11(21)19-8-6-16(22)20-9-7-12-10-15(23-2)18(24-3)13-4-5-14(20)17(12)13;1-15-11-7-8-5-6-14-10-4-3-9(12(8)10)13(11)16-2;1-4(7)6-3-2-5(8)9;/h10,14H,4-9H2,1-3H3,(H,19,21);7,10,14H,3-6H2,1-2H3;2-3H2,1H3,(H,6,7)(H,8,9);1H
InChIKeyYRPAFGHZGJOYFB-UHFFFAOYSA-N
MW719.28 g/mol
LogP3.46
Rot. Bonds10

About 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride

3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride (PubChem CID 161050282) has the molecular formula C36H51ClN4O9 and a molecular weight of 719.28 g/mol. Its IUPAC name is 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride.

Molecular Properties

Compound Name3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride
PubChem CID161050282
Molecular FormulaC36H51ClN4O9
Molecular Weight719.28 g/mol
Exact Mass718.33
IUPAC Name3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride
SMILESCC(=O)NCCC(=O)O.COc1cc2c3c(c1OC)CCC3N(C(=O)CCNC(C)=O)CC2.COc1cc2c3c(c1OC)CCC3NCC2.Cl
InChIInChI=1S/C18H24N2O4.C13H17NO2.C5H9NO3.ClH/c1-11(21)19-8-6-16(22)20-9-7-12-10-15(23-2)18(24-3)13-4-5-14(20)17(12)13;1-15-11-7-8-5-6-14-10-4-3-9(12(8)10)13(11)16-2;1-4(7)6-3-2-5(8)9;/h10,14H,4-9H2,1-3H3,(H,19,21);7,10,14H,3-6H2,1-2H3;2-3H2,1H3,(H,6,7)(H,8,9);1H
InChIKeyYRPAFGHZGJOYFB-UHFFFAOYSA-N
XLogP3.46
TPSA164.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.28
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride?
The IUPAC name of 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride (CID 161050282) is 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride.
What is the SMILES notation for 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride?
The canonical SMILES for 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride is CC(=O)NCCC(=O)O.COc1cc2c3c(c1OC)CCC3N(C(=O)CCNC(C)=O)CC2.COc1cc2c3c(c1OC)CCC3NCC2.Cl.
What is the InChIKey of 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride?
The InChIKey is YRPAFGHZGJOYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4.C13H17NO2.C5H9NO3.ClH/c1-11(21)19-8-6-16(22)20-9-7-12-10-15(23-2)18(24-3)13-4-5-14(20)17(12)13;1-15-11-7-8-5-6-14-10-4-3-9(12(8)10)13(11)16-2;1-4(7)6-3-2-5(8)9;/h10,14H,4-9H2,1-3H3,(H,19,21);7,10,14H,3-6H2,1-2H3;2-3H2,1H3,(H,6,7)(H,8,9);1H.
What are the key properties of 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride?
3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride has a molecular weight of 719.28 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropanoic acid;10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene;N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-3-oxopropyl]acetamide;hydrochloride is sourced from PubChem (CID 161050282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).