ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate

C21H27ClN4O2 — CID 166010102

IUPACethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN1c2cc(Cl)ccc2CCc2cnn(C)c21
InChIInChI=1S/C21H27ClN4O2/c1-3-28-20(27)6-4-11-23-12-5-13-26-19-14-18(22)10-9-16(19)7-8-17-15-24-25(2)21(17)26/h4,6,9-10,14-15,23H,3,5,7-8,11-13H2,1-2H3/b6-4+
InChIKeyDALZEKNSSQXISH-GQCTYLIASA-N
MW402.93 g/mol
LogP3.41
Rot. Bonds8

About ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate

ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate (PubChem CID 166010102) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate
PubChem CID166010102
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Nameethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN1c2cc(Cl)ccc2CCc2cnn(C)c21
InChIInChI=1S/C21H27ClN4O2/c1-3-28-20(27)6-4-11-23-12-5-13-26-19-14-18(22)10-9-16(19)7-8-17-15-24-25(2)21(17)26/h4,6,9-10,14-15,23H,3,5,7-8,11-13H2,1-2H3/b6-4+
InChIKeyDALZEKNSSQXISH-GQCTYLIASA-N
XLogP3.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate (CID 166010102) is ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCN1c2cc(Cl)ccc2CCc2cnn(C)c21.
What is the InChIKey of ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate?
The InChIKey is DALZEKNSSQXISH-GQCTYLIASA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-3-28-20(27)6-4-11-23-12-5-13-26-19-14-18(22)10-9-16(19)7-8-17-15-24-25(2)21(17)26/h4,6,9-10,14-15,23H,3,5,7-8,11-13H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate?
ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate has a molecular weight of 402.93 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate is sourced from PubChem (CID 166010102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).