methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate

C22H26N2O5 — CID 42938061

IUPACmethyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H26N2O5/c1-29-22(28)17-8-4-10-18-14(17)9-5-12-23(18)19(25)11-13-24-20(26)15-6-2-3-7-16(15)21(24)27/h4,8,10,15-16H,2-3,5-7,9,11-13H2,1H3
InChIKeyIMEWNTUPLHMCMV-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.32
Rot. Bonds4

About methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate

methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate (PubChem CID 42938061) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate
PubChem CID42938061
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H26N2O5/c1-29-22(28)17-8-4-10-18-14(17)9-5-12-23(18)19(25)11-13-24-20(26)15-6-2-3-7-16(15)21(24)27/h4,8,10,15-16H,2-3,5-7,9,11-13H2,1H3
InChIKeyIMEWNTUPLHMCMV-UHFFFAOYSA-N
XLogP2.32
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
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 methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The IUPAC name of methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate (CID 42938061) is methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate.
What is the SMILES notation for methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The canonical SMILES for methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate is COC(=O)c1cccc2c1CCCN2C(=O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The InChIKey is IMEWNTUPLHMCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-29-22(28)17-8-4-10-18-14(17)9-5-12-23(18)19(25)11-13-24-20(26)15-6-2-3-7-16(15)21(24)27/h4,8,10,15-16H,2-3,5-7,9,11-13H2,1H3.
What are the key properties of methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate is sourced from PubChem (CID 42938061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).