(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

C26H31ClN2O4 — CID 158275745

IUPAC(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESCCCN1CCCc2cc3c(c(-c4cccc(Cl)c4)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27ClN2.C4H4O4/c1-2-12-25-13-4-6-18-14-16-8-10-24-11-9-20(16)21(22(18)25)17-5-3-7-19(23)15-17;5-3(6)1-2-4(7)8/h3,5,7,14-15,24H,2,4,6,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPZQFPUTWRKSQJJ-WLHGVMLRSA-N
MW471.00 g/mol
LogP4.57
Rot. Bonds5

About (E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (PubChem CID 158275745) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
PubChem CID158275745
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESCCCN1CCCc2cc3c(c(-c4cccc(Cl)c4)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27ClN2.C4H4O4/c1-2-12-25-13-4-6-18-14-16-8-10-24-11-9-20(16)21(22(18)25)17-5-3-7-19(23)15-17;5-3(6)1-2-4(7)8/h3,5,7,14-15,24H,2,4,6,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPZQFPUTWRKSQJJ-WLHGVMLRSA-N
XLogP4.57
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The IUPAC name of (E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (CID 158275745) is (E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.
What is the SMILES notation for (E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The canonical SMILES for (E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is CCCN1CCCc2cc3c(c(-c4cccc(Cl)c4)c21)CCNCC3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The InChIKey is PZQFPUTWRKSQJJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H27ClN2.C4H4O4/c1-2-12-25-13-4-6-18-14-16-8-10-24-11-9-20(16)21(22(18)25)17-5-3-7-19(23)15-17;5-3(6)1-2-4(7)8/h3,5,7,14-15,24H,2,4,6,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine has a molecular weight of 471.00 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is sourced from PubChem (CID 158275745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).