butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate

C25H27N3O2 — CID 10573127

IUPACbutyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate
SMILESCCCCOC(=O)c1c(N2CCN(C)CC2)nc2cccc3c2c1-c1ccccc1-3
InChIInChI=1S/C25H27N3O2/c1-3-4-16-30-25(29)23-22-19-9-6-5-8-17(19)18-10-7-11-20(21(18)22)26-24(23)28-14-12-27(2)13-15-28/h5-11H,3-4,12-16H2,1-2H3
InChIKeyFWMRZGOXUHJQRS-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.59
Rot. Bonds5

About butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate

butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate (PubChem CID 10573127) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate
PubChem CID10573127
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Namebutyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate
SMILESCCCCOC(=O)c1c(N2CCN(C)CC2)nc2cccc3c2c1-c1ccccc1-3
InChIInChI=1S/C25H27N3O2/c1-3-4-16-30-25(29)23-22-19-9-6-5-8-17(19)18-10-7-11-20(21(18)22)26-24(23)28-14-12-27(2)13-15-28/h5-11H,3-4,12-16H2,1-2H3
InChIKeyFWMRZGOXUHJQRS-UHFFFAOYSA-N
XLogP4.59
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-Methyl-piperazin-1-yl)-quinoline-4-carboxylic acid ethyl ester
CID 11197326
3-Ethyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carboxylic acid ethyl ester
CID 11209620
2-(4-Methyl-piperazin-1-yl)-3-propyl-quinoline-4-carboxylic acid ethyl ester
CID 11221525
4-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-3-carboxylic acid phenyl ester
CID 11358905
3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carboxylic acid ethyl ester
CID 11381434
Ethyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate
CID 10785570
4-(4-Methyl-piperazin-1-yl)-3H-furo[3,4-c]quinolin-1-one
CID 11358047
2-(Benzyl-ethyl-amino)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 15669491
Benzoic acid 2-(4-methyl-piperazin-1-yl)-4-phenyl-quinolin-3-ylmethyl ester
CID 44286629
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid butyl ester
CID 44287002
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 44287003
Ethyl 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]isoquinoline-4-carboxylate
CID 16030626

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate?
The IUPAC name of butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate (CID 10573127) is butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate.
What is the SMILES notation for butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate?
The canonical SMILES for butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate is CCCCOC(=O)c1c(N2CCN(C)CC2)nc2cccc3c2c1-c1ccccc1-3.
What is the InChIKey of butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate?
The InChIKey is FWMRZGOXUHJQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-3-4-16-30-25(29)23-22-19-9-6-5-8-17(19)18-10-7-11-20(21(18)22)26-24(23)28-14-12-27(2)13-15-28/h5-11H,3-4,12-16H2,1-2H3.
What are the key properties of butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate?
butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-methylpiperazin-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-2-carboxylate is sourced from PubChem (CID 10573127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).