3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid

C26H29N3O6 — CID 54585018

IUPAC3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O2.C4H4O4/c26-21-19-8-4-5-9-20(19)23-22(27)25(21)15-14-24-12-10-18(11-13-24)16-17-6-2-1-3-7-17;5-3(6)1-2-4(7)8/h1-9,18H,10-16H2,(H,23,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMGXSTYVLGFQRLS-BTJKTKAUSA-N
MW479.53 g/mol
LogP2.36
Rot. Bonds7

About 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid

3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid (PubChem CID 54585018) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid
PubChem CID54585018
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O2.C4H4O4/c26-21-19-8-4-5-9-20(19)23-22(27)25(21)15-14-24-12-10-18(11-13-24)16-17-6-2-1-3-7-17;5-3(6)1-2-4(7)8/h1-9,18H,10-16H2,(H,23,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMGXSTYVLGFQRLS-BTJKTKAUSA-N
XLogP2.36
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid?
The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid (CID 54585018) is 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid?
The InChIKey is MGXSTYVLGFQRLS-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H25N3O2.C4H4O4/c26-21-19-8-4-5-9-20(19)23-22(27)25(21)15-14-24-12-10-18(11-13-24)16-17-6-2-1-3-7-17;5-3(6)1-2-4(7)8/h1-9,18H,10-16H2,(H,23,27);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid?
3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid has a molecular weight of 479.53 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione;(Z)-but-2-enedioic acid is sourced from PubChem (CID 54585018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).