[3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C29H28N2O5 — CID 51515702

IUPAC[3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Oc1cc2ccccc2cc1C(=O)NCc1ccccc1
InChIInChI=1S/C29H28N2O5/c32-26(14-15-31-28(34)22-12-6-7-13-23(22)29(31)35)36-25-17-21-11-5-4-10-20(21)16-24(25)27(33)30-18-19-8-2-1-3-9-19/h1-5,8-11,16-17,22-23H,6-7,12-15,18H2,(H,30,33)/t22-,23-/m1/s1
InChIKeyZGNKMJINLIWWHM-DHIUTWEWSA-N
MW484.55 g/mol
LogP4.24
Rot. Bonds7

About [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 51515702) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID51515702
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Oc1cc2ccccc2cc1C(=O)NCc1ccccc1
InChIInChI=1S/C29H28N2O5/c32-26(14-15-31-28(34)22-12-6-7-13-23(22)29(31)35)36-25-17-21-11-5-4-10-20(21)16-24(25)27(33)30-18-19-8-2-1-3-9-19/h1-5,8-11,16-17,22-23H,6-7,12-15,18H2,(H,30,33)/t22-,23-/m1/s1
InChIKeyZGNKMJINLIWWHM-DHIUTWEWSA-N
XLogP4.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 51515702) is [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Oc1cc2ccccc2cc1C(=O)NCc1ccccc1.
What is the InChIKey of [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is ZGNKMJINLIWWHM-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H28N2O5/c32-26(14-15-31-28(34)22-12-6-7-13-23(22)29(31)35)36-25-17-21-11-5-4-10-20(21)16-24(25)27(33)30-18-19-8-2-1-3-9-19/h1-5,8-11,16-17,22-23H,6-7,12-15,18H2,(H,30,33)/t22-,23-/m1/s1.
What are the key properties of [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 484.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 51515702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).