N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide

C26H34N2O5 — CID 124944573

IUPACN-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C(C)(C)[C@H]2C[C@H]3[C@H](CCN4C(=O)c5ccccc5C4=O)OCC[C@@]13C2
InChIInChI=1S/C26H34N2O5/c1-25(2)16-14-19-20(8-11-28-22(30)17-6-4-5-7-18(17)23(28)31)33-13-10-26(19,15-16)24(25)27-21(29)9-12-32-3/h4-7,16,19-20,24H,8-15H2,1-3H3,(H,27,29)/t16-,19-,20-,24+,26-/m0/s1
InChIKeyBKUSHRTTWNDGLF-VAHDPJNQSA-N
MW454.57 g/mol
LogP3.04
Rot. Bonds7

About N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide

N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (PubChem CID 124944573) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
PubChem CID124944573
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC NameN-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C(C)(C)[C@H]2C[C@H]3[C@H](CCN4C(=O)c5ccccc5C4=O)OCC[C@@]13C2
InChIInChI=1S/C26H34N2O5/c1-25(2)16-14-19-20(8-11-28-22(30)17-6-4-5-7-18(17)23(28)31)33-13-10-26(19,15-16)24(25)27-21(29)9-12-32-3/h4-7,16,19-20,24H,8-15H2,1-3H3,(H,27,29)/t16-,19-,20-,24+,26-/m0/s1
InChIKeyBKUSHRTTWNDGLF-VAHDPJNQSA-N
XLogP3.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The IUPAC name of N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (CID 124944573) is N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide is COCCC(=O)N[C@@H]1C(C)(C)[C@H]2C[C@H]3[C@H](CCN4C(=O)c5ccccc5C4=O)OCC[C@@]13C2.
What is the InChIKey of N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The InChIKey is BKUSHRTTWNDGLF-VAHDPJNQSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-25(2)16-14-19-20(8-11-28-22(30)17-6-4-5-7-18(17)23(28)31)33-13-10-26(19,15-16)24(25)27-21(29)9-12-32-3/h4-7,16,19-20,24H,8-15H2,1-3H3,(H,27,29)/t16-,19-,20-,24+,26-/m0/s1.
What are the key properties of N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide has a molecular weight of 454.57 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R,8S,10R)-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide is sourced from PubChem (CID 124944573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).