(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine

C25H30N2O4 — CID 6444800

IUPAC(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)Cc1ccccc1CN(CCN1CCCC1)C2
InChIInChI=1S/C21H26N2.C4H4O4/c1-3-9-20-16-23(14-13-22-11-5-6-12-22)17-21-10-4-2-8-19(21)15-18(20)7-1;5-3(6)1-2-4(7)8/h1-4,7-10H,5-6,11-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZCLSQGVMUSFOQA-BTJKTKAUSA-N
MW422.53 g/mol
LogP3.40
Rot. Bonds5

About (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine

(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine (PubChem CID 6444800) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine
PubChem CID6444800
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)Cc1ccccc1CN(CCN1CCCC1)C2
InChIInChI=1S/C21H26N2.C4H4O4/c1-3-9-20-16-23(14-13-22-11-5-6-12-22)17-21-10-4-2-8-19(21)15-18(20)7-1;5-3(6)1-2-4(7)8/h1-4,7-10H,5-6,11-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZCLSQGVMUSFOQA-BTJKTKAUSA-N
XLogP3.40
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
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 (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine?
The IUPAC name of (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine (CID 6444800) is (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine.
What is the SMILES notation for (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine?
The canonical SMILES for (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine is O=C(O)/C=C\C(=O)O.c1ccc2c(c1)Cc1ccccc1CN(CCN1CCCC1)C2.
What is the InChIKey of (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine?
The InChIKey is ZCLSQGVMUSFOQA-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H26N2.C4H4O4/c1-3-9-20-16-23(14-13-22-11-5-6-12-22)17-21-10-4-2-8-19(21)15-18(20)7-1;5-3(6)1-2-4(7)8/h1-4,7-10H,5-6,11-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine?
(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine has a molecular weight of 422.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine is sourced from PubChem (CID 6444800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).