(E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine

C30H32N4O4 — CID 15586673

IUPAC(E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(C2=Nc3cccnc3N(CCCN3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C26H28N4.C4H4O4/c1-3-11-21(12-4-1)25-22-13-5-6-15-24(22)30(26-23(28-25)14-9-16-27-26)20-10-19-29-17-7-2-8-18-29;5-3(6)1-2-4(7)8/h1,3-6,9,11-16H,2,7-8,10,17-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFCZQQAMYHIOTDL-WLHGVMLRSA-N
MW512.61 g/mol
LogP5.29
Rot. Bonds7

About (E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine

(E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine (PubChem CID 15586673) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine
PubChem CID15586673
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name(E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(C2=Nc3cccnc3N(CCCN3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C26H28N4.C4H4O4/c1-3-11-21(12-4-1)25-22-13-5-6-15-24(22)30(26-23(28-25)14-9-16-27-26)20-10-19-29-17-7-2-8-18-29;5-3(6)1-2-4(7)8/h1,3-6,9,11-16H,2,7-8,10,17-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFCZQQAMYHIOTDL-WLHGVMLRSA-N
XLogP5.29
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.29
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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Related Compounds

but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 70491500
but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
CID 70353237
N,N-diethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
CID 15586667
6-methyl-11-(3-pyrrolidin-1-ylpropyl)pyrido[3,2-c][1,5]benzodiazepin-5-one;hydrochloride
CID 21438325
3-[6-(3-chlorophenyl)pyrido[2,3-b][1,4]benzodiazepin-11-yl]-N,N-dimethylpropan-1-amine
CID 15586684
1-(4-piperidin-1-ylbutyl)-3,4-dihydro-1-benzazepine-2,5-dione
CID 68585872
11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide
CID 159229484
11-[6-(azepan-1-yl)hex-2-ynyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 54098370
(E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one
CID 6445637
11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14552100
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
11-methyl-5-(3-piperidin-1-ylpropyl)benzo[c][1,5]benzodiazocine-6,12-dione
CID 163455724

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine?
The IUPAC name of (E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine (CID 15586673) is (E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine.
What is the SMILES notation for (E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine?
The canonical SMILES for (E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine is O=C(O)/C=C/C(=O)O.c1ccc(C2=Nc3cccnc3N(CCCN3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine?
The InChIKey is FCZQQAMYHIOTDL-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H28N4.C4H4O4/c1-3-11-21(12-4-1)25-22-13-5-6-15-24(22)30(26-23(28-25)14-9-16-27-26)20-10-19-29-17-7-2-8-18-29;5-3(6)1-2-4(7)8/h1,3-6,9,11-16H,2,7-8,10,17-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine?
(E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine has a molecular weight of 512.61 g/mol, XLogP of 5.29, 7 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;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine is sourced from PubChem (CID 15586673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).