N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

C37H48N2O9 — CID 163094017

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NC2CN3CCC2CC3)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC
InChIInChI=1S/C37H48N2O9/c1-22-9-8-12-26(40)11-7-5-6-10-24-17-29(41)34(35(43)33(24)37(44)48-22)27(25-18-30(45-2)36(47-4)31(19-25)46-3)20-32(42)38-28-21-39-15-13-23(28)14-16-39/h6,10,17-19,22-23,27-28,41,43H,5,7-9,11-16,20-21H2,1-4H3,(H,38,42)
InChIKeyXJJJDTIAPZNBTC-UHFFFAOYSA-N
MW664.80 g/mol
LogP5.34
Rot. Bonds8

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 163094017) has the molecular formula C37H48N2O9 and a molecular weight of 664.80 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID163094017
Molecular FormulaC37H48N2O9
Molecular Weight664.80 g/mol
Exact Mass664.34
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NC2CN3CCC2CC3)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC
InChIInChI=1S/C37H48N2O9/c1-22-9-8-12-26(40)11-7-5-6-10-24-17-29(41)34(35(43)33(24)37(44)48-22)27(25-18-30(45-2)36(47-4)31(19-25)46-3)20-32(42)38-28-21-39-15-13-23(28)14-16-39/h6,10,17-19,22-23,27-28,41,43H,5,7-9,11-16,20-21H2,1-4H3,(H,38,42)
InChIKeyXJJJDTIAPZNBTC-UHFFFAOYSA-N
XLogP5.34
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 163094017) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NC2CN3CCC2CC3)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is XJJJDTIAPZNBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O9/c1-22-9-8-12-26(40)11-7-5-6-10-24-17-29(41)34(35(43)33(24)37(44)48-22)27(25-18-30(45-2)36(47-4)31(19-25)46-3)20-32(42)38-28-21-39-15-13-23(28)14-16-39/h6,10,17-19,22-23,27-28,41,43H,5,7-9,11-16,20-21H2,1-4H3,(H,38,42).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 664.80 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 163094017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).