bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate

C48H62N8O15 — CID 24841947

IUPACbis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate
SMILESCN1CCN(CC(=O)NC2c3ccccc3OCc3ncccc32)CC1.CN1CCN(CC(=O)NC2c3ccccc3OCc3ncccc32)CC1.O.O.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C20H24N4O2.2C4H4O4.3H2O/c2*1-23-9-11-24(12-10-23)13-19(25)22-20-15-6-4-8-21-17(15)14-26-18-7-3-2-5-16(18)20;2*5-3(6)1-2-4(7)8;;;/h2*2-8,20H,9-14H2,1H3,(H,22,25);2*1-2H,(H,5,6)(H,7,8);3*1H2/b;;2*2-1+;;;
InChIKeySTKWJRXZUNYZLN-VTHDTUJMSA-N
MW991.06 g/mol
LogP-0.20
Rot. Bonds10

About bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate

bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate (PubChem CID 24841947) has the molecular formula C48H62N8O15 and a molecular weight of 991.06 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate
PubChem CID24841947
Molecular FormulaC48H62N8O15
Molecular Weight991.06 g/mol
Exact Mass990.43
IUPAC Namebis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate
SMILESCN1CCN(CC(=O)NC2c3ccccc3OCc3ncccc32)CC1.CN1CCN(CC(=O)NC2c3ccccc3OCc3ncccc32)CC1.O.O.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C20H24N4O2.2C4H4O4.3H2O/c2*1-23-9-11-24(12-10-23)13-19(25)22-20-15-6-4-8-21-17(15)14-26-18-7-3-2-5-16(18)20;2*5-3(6)1-2-4(7)8;;;/h2*2-8,20H,9-14H2,1H3,(H,22,25);2*1-2H,(H,5,6)(H,7,8);3*1H2/b;;2*2-1+;;;
InChIKeySTKWJRXZUNYZLN-VTHDTUJMSA-N
XLogP-0.20
TPSA359.10 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.06
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate?
The IUPAC name of bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate (CID 24841947) is bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate.
What is the SMILES notation for bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate?
The canonical SMILES for bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate is CN1CCN(CC(=O)NC2c3ccccc3OCc3ncccc32)CC1.CN1CCN(CC(=O)NC2c3ccccc3OCc3ncccc32)CC1.O.O.O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate?
The InChIKey is STKWJRXZUNYZLN-VTHDTUJMSA-N. The full InChI is InChI=1S/2C20H24N4O2.2C4H4O4.3H2O/c2*1-23-9-11-24(12-10-23)13-19(25)22-20-15-6-4-8-21-17(15)14-26-18-7-3-2-5-16(18)20;2*5-3(6)1-2-4(7)8;;;/h2*2-8,20H,9-14H2,1H3,(H,22,25);2*1-2H,(H,5,6)(H,7,8);3*1H2/b;;2*2-1+;;;.
What are the key properties of bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate?
bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate has a molecular weight of 991.06 g/mol, XLogP of -0.20, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-2-(4-methylpiperazin-1-yl)acetamide);trihydrate is sourced from PubChem (CID 24841947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).