(E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine

C24H27NO6S — CID 6448200

IUPAC(E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
SMILESCOc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23NO2S.C4H4O4/c1-21-11-9-14(10-12-21)20-16-13-15(22-2)7-8-18(16)24-19-6-4-3-5-17(19)23-20;5-3(6)1-2-4(7)8/h3-8,13-14,20H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMDGKMPNTGATIBS-WLHGVMLRSA-N
MW457.55 g/mol
LogP4.33
Rot. Bonds4

About (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine

(E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine (PubChem CID 6448200) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
PubChem CID6448200
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name(E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
SMILESCOc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23NO2S.C4H4O4/c1-21-11-9-14(10-12-21)20-16-13-15(22-2)7-8-18(16)24-19-6-4-3-5-17(19)23-20;5-3(6)1-2-4(7)8/h3-8,13-14,20H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMDGKMPNTGATIBS-WLHGVMLRSA-N
XLogP4.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
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 (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine (CID 6448200) is (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine is COc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
The InChIKey is MDGKMPNTGATIBS-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H23NO2S.C4H4O4/c1-21-11-9-14(10-12-21)20-16-13-15(22-2)7-8-18(16)24-19-6-4-3-5-17(19)23-20;5-3(6)1-2-4(7)8/h3-8,13-14,20H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
(E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine has a molecular weight of 457.55 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine is sourced from PubChem (CID 6448200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).