but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C29H35N3O5 — CID 69372552

About but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 69372552) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
• PubChem CID: 69372552
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
• SMILES: O=C(O)C=CC(=O)O.O=C1c2ccccc2CN1CC1CCN(CCN2CCCc3ccccc32)CC1
• InChI: InChI=1S/C25H31N3O.C4H4O4/c29-25-23-9-3-1-7-22(23)19-28(25)18-20-11-14-26(15-12-20)16-17-27-13-5-8-21-6-2-4-10-24(21)27;5-3(6)1-2-4(7)8/h1-4,6-7,9-10,20H,5,8,11-19H2;1-2H,(H,5,6)(H,7,8)
• InChIKey: MFEXFHBTOZHILL-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?

The IUPAC name of but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 69372552) is but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?

The canonical SMILES for but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C(O)C=CC(=O)O.O=C1c2ccccc2CN1CC1CCN(CCN2CCCc3ccccc32)CC1.

What is the InChIKey of but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?

The InChIKey is MFEXFHBTOZHILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O.C4H4O4/c29-25-23-9-3-1-7-22(23)19-28(25)18-20-11-14-26(15-12-20)16-17-27-13-5-8-21-6-2-4-10-24(21)27;5-3(6)1-2-4(7)8/h1-4,6-7,9-10,20H,5,8,11-19H2;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?

but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 505.62 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 69372552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).