(E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine

C25H29N3O5 — CID 56659085

IUPAC(E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine
SMILESCN1Cc2ccccc2C(c2ccccc2)N=C1CN1CCOCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25N3O.C4H4O4/c1-23-15-18-9-5-6-10-19(18)21(17-7-3-2-4-8-17)22-20(23)16-24-11-13-25-14-12-24;5-3(6)1-2-4(7)8/h2-10,21H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIOSBATYSNBJIDF-WLHGVMLRSA-N
MW451.52 g/mol
LogP2.66
Rot. Bonds5

About (E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine

(E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine (PubChem CID 56659085) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine
PubChem CID56659085
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine
SMILESCN1Cc2ccccc2C(c2ccccc2)N=C1CN1CCOCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25N3O.C4H4O4/c1-23-15-18-9-5-6-10-19(18)21(17-7-3-2-4-8-17)22-20(23)16-24-11-13-25-14-12-24;5-3(6)1-2-4(7)8/h2-10,21H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIOSBATYSNBJIDF-WLHGVMLRSA-N
XLogP2.66
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.66
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-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine?
The IUPAC name of (E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine (CID 56659085) is (E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine?
The canonical SMILES for (E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine is CN1Cc2ccccc2C(c2ccccc2)N=C1CN1CCOCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine?
The InChIKey is IOSBATYSNBJIDF-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H25N3O.C4H4O4/c1-23-15-18-9-5-6-10-19(18)21(17-7-3-2-4-8-17)22-20(23)16-24-11-13-25-14-12-24;5-3(6)1-2-4(7)8/h2-10,21H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine?
(E)-but-2-enedioic acid;4-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine has a molecular weight of 451.52 g/mol, XLogP of 2.66, 5 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-[(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methyl]morpholine is sourced from PubChem (CID 56659085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).