1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate

C39H57ClN4O4 — CID 71622373

IUPAC1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1C(N2CCN(C)CC2)=c2ccccc2=Nc2ccc(Cl)cc21
InChIInChI=1S/C39H57ClN4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37(45)47-31(2)48-39(46)44-36-30-32(40)24-25-35(36)41-34-22-20-19-21-33(34)38(44)43-28-26-42(3)27-29-43/h19-22,24-25,30-31H,4-18,23,26-29H2,1-3H3
InChIKeyCCIGBOHKVQGAKI-UHFFFAOYSA-N
MW681.36 g/mol
LogP8.71
Rot. Bonds19

About 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate

1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate (PubChem CID 71622373) has the molecular formula C39H57ClN4O4 and a molecular weight of 681.36 g/mol. Its IUPAC name is 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate
PubChem CID71622373
Molecular FormulaC39H57ClN4O4
Molecular Weight681.36 g/mol
Exact Mass680.41
IUPAC Name1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1C(N2CCN(C)CC2)=c2ccccc2=Nc2ccc(Cl)cc21
InChIInChI=1S/C39H57ClN4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37(45)47-31(2)48-39(46)44-36-30-32(40)24-25-35(36)41-34-22-20-19-21-33(34)38(44)43-28-26-42(3)27-29-43/h19-22,24-25,30-31H,4-18,23,26-29H2,1-3H3
InChIKeyCCIGBOHKVQGAKI-UHFFFAOYSA-N
XLogP8.71
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.36
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
CID 71622103
1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
CID 71622245
pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
CID 71621038
1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione
CID 57326791
1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione
CID 57326790
hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate;hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate;icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate;icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate;octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate;octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
CID 160756870
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]octanamide
CID 56517889
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
1-methoxyethyl hexadecanoate
CID 20514386
1-acetyloxyethyl hexadecanoate
CID 165389523
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(6-chloro-1H-indol-2-yl) octanoate
CID 66912439

Frequently Asked Questions

What is the IUPAC name of 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate (CID 71622373) is 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate is CCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1C(N2CCN(C)CC2)=c2ccccc2=Nc2ccc(Cl)cc21.
What is the InChIKey of 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate?
The InChIKey is CCIGBOHKVQGAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57ClN4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37(45)47-31(2)48-39(46)44-36-30-32(40)24-25-35(36)41-34-22-20-19-21-33(34)38(44)43-28-26-42(3)27-29-43/h19-22,24-25,30-31H,4-18,23,26-29H2,1-3H3.
What are the key properties of 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate?
1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate has a molecular weight of 681.36 g/mol, XLogP of 8.71, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecanoyloxyethyl 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 71622373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).