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

C22H29ClN4O2 — CID 155383172

IUPACethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCCN1c2cc(Cl)ccc2CCc2cnn(C)c21
InChIInChI=1S/C22H29ClN4O2/c1-3-29-21(28)7-6-13-24-12-4-5-14-27-20-15-19(23)11-10-17(20)8-9-18-16-25-26(2)22(18)27/h6-7,10-11,15-16,24H,3-5,8-9,12-14H2,1-2H3/b7-6+
InChIKeyRVYDKDUETAIVLN-VOTSOKGWSA-N
MW416.95 g/mol
LogP3.80
Rot. Bonds9

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

ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate (PubChem CID 155383172) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate
PubChem CID155383172
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Nameethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCCN1c2cc(Cl)ccc2CCc2cnn(C)c21
InChIInChI=1S/C22H29ClN4O2/c1-3-29-21(28)7-6-13-24-12-4-5-14-27-20-15-19(23)11-10-17(20)8-9-18-16-25-26(2)22(18)27/h6-7,10-11,15-16,24H,3-5,8-9,12-14H2,1-2H3/b7-6+
InChIKeyRVYDKDUETAIVLN-VOTSOKGWSA-N
XLogP3.80
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.80
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'}

Analyze ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate (CID 155383172) is ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCCN1c2cc(Cl)ccc2CCc2cnn(C)c21.
What is the InChIKey of ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate?
The InChIKey is RVYDKDUETAIVLN-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-3-29-21(28)7-6-13-24-12-4-5-14-27-20-15-19(23)11-10-17(20)8-9-18-16-25-26(2)22(18)27/h6-7,10-11,15-16,24H,3-5,8-9,12-14H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate?
ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate has a molecular weight of 416.95 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate is sourced from PubChem (CID 155383172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).