(E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C30H36N2O6 — CID 21078113

IUPAC(E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2CN1CC1CCN(CCOc2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C26H32N2O2.C4H4O4/c29-26-25-8-4-3-7-23(25)19-28(26)18-20-11-13-27(14-12-20)15-16-30-24-10-9-21-5-1-2-6-22(21)17-24;5-3(6)1-2-4(7)8/h3-4,7-10,17,20H,1-2,5-6,11-16,18-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDZTIUBSVNFDCBR-WLHGVMLRSA-N
MW520.63 g/mol
LogP4.02
Rot. Bonds8

About (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

(E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078113) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21078113
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name(E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2CN1CC1CCN(CCOc2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C26H32N2O2.C4H4O4/c29-26-25-8-4-3-7-23(25)19-28(26)18-20-11-13-27(14-12-20)15-16-30-24-10-9-21-5-1-2-6-22(21)17-24;5-3(6)1-2-4(7)8/h3-4,7-10,17,20H,1-2,5-6,11-16,18-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDZTIUBSVNFDCBR-WLHGVMLRSA-N
XLogP4.02
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078113) is (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C(O)/C=C/C(=O)O.O=C1c2ccccc2CN1CC1CCN(CCOc2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is DZTIUBSVNFDCBR-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H32N2O2.C4H4O4/c29-26-25-8-4-3-7-23(25)19-28(26)18-20-11-13-27(14-12-20)15-16-30-24-10-9-21-5-1-2-6-22(21)17-24;5-3(6)1-2-4(7)8/h3-4,7-10,17,20H,1-2,5-6,11-16,18-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
(E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 520.63 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21078113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).