butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate

C25H31ClN4O4 — CID 145292887

IUPACbutyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC(CC(N)=O)C4)CC1
InChIInChI=1S/C25H31ClN4O4/c1-2-3-12-34-25(33)30-10-8-29(9-11-30)24(32)17-5-6-18-21(15-17)28-20-7-4-16(14-22(27)31)13-19(20)23(18)26/h5-6,15-16H,2-4,7-14H2,1H3,(H2,27,31)
InChIKeyRPBXPHLBRIIPKA-UHFFFAOYSA-N
MW487.00 g/mol
LogP3.56
Rot. Bonds6

About butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate

butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 145292887) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID145292887
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Namebutyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC(CC(N)=O)C4)CC1
InChIInChI=1S/C25H31ClN4O4/c1-2-3-12-34-25(33)30-10-8-29(9-11-30)24(32)17-5-6-18-21(15-17)28-20-7-4-16(14-22(27)31)13-19(20)23(18)26/h5-6,15-16H,2-4,7-14H2,1H3,(H2,27,31)
InChIKeyRPBXPHLBRIIPKA-UHFFFAOYSA-N
XLogP3.56
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 129029195
propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
CID 159827604
propyl 4-[6-(2-aminoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
CID 145292272
methyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 155528154
propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane
CID 158995039
butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292179
propyl 2-(acetyloxymethyl)-4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 126753672
propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,5-dimethylpiperazine-1-carboxylate
CID 126753436
propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
CID 157167410
propyl 4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
CID 157167411
3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate
CID 126753784
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983

Frequently Asked Questions

What is the IUPAC name of butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate (CID 145292887) is butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC(CC(N)=O)C4)CC1.
What is the InChIKey of butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is RPBXPHLBRIIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-2-3-12-34-25(33)30-10-8-29(9-11-30)24(32)17-5-6-18-21(15-17)28-20-7-4-16(14-22(27)31)13-19(20)23(18)26/h5-6,15-16H,2-4,7-14H2,1H3,(H2,27,31).
What are the key properties of butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate?
butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 487.00 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).