but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine

C22H27N5O4 — CID 158248687

IUPACbut-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine
SMILESNCCN1CCC(=C2c3ccccc3CCn3ncnc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23N5.C4H4O4/c19-8-12-22-9-5-15(6-10-22)17-16-4-2-1-3-14(16)7-11-23-18(17)20-13-21-23;5-3(6)1-2-4(7)8/h1-4,13H,5-12,19H2;1-2H,(H,5,6)(H,7,8)
InChIKeyGGLCPJHSVNADFM-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.40
Rot. Bonds4

About but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine

but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine (PubChem CID 158248687) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine
PubChem CID158248687
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namebut-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine
SMILESNCCN1CCC(=C2c3ccccc3CCn3ncnc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23N5.C4H4O4/c19-8-12-22-9-5-15(6-10-22)17-16-4-2-1-3-14(16)7-11-23-18(17)20-13-21-23;5-3(6)1-2-4(7)8/h1-4,13H,5-12,19H2;1-2H,(H,5,6)(H,7,8)
InChIKeyGGLCPJHSVNADFM-UHFFFAOYSA-N
XLogP1.40
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine?
The IUPAC name of but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine (CID 158248687) is but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine.
What is the SMILES notation for but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine?
The canonical SMILES for but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine is NCCN1CCC(=C2c3ccccc3CCn3ncnc32)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine?
The InChIKey is GGLCPJHSVNADFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5.C4H4O4/c19-8-12-22-9-5-15(6-10-22)17-16-4-2-1-3-14(16)7-11-23-18(17)20-13-21-23;5-3(6)1-2-4(7)8/h1-4,13H,5-12,19H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine?
but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine has a molecular weight of 425.49 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine is sourced from PubChem (CID 158248687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).