butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate

C26H32ClN3O3 — CID 129029195

IUPACbutyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
SMILESC=CCC1CCCc2c1nc1cc(C(=O)N3CCN(C(=O)OCCCC)CC3)ccc1c2Cl
InChIInChI=1S/C26H32ClN3O3/c1-3-5-16-33-26(32)30-14-12-29(13-15-30)25(31)19-10-11-20-22(17-19)28-24-18(7-4-2)8-6-9-21(24)23(20)27/h4,10-11,17-18H,2-3,5-9,12-16H2,1H3
InChIKeyFACWYLMJDFEXLW-UHFFFAOYSA-N
MW470.01 g/mol
LogP5.58
Rot. Bonds6

About butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate

butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 129029195) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
PubChem CID129029195
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Namebutyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
SMILESC=CCC1CCCc2c1nc1cc(C(=O)N3CCN(C(=O)OCCCC)CC3)ccc1c2Cl
InChIInChI=1S/C26H32ClN3O3/c1-3-5-16-33-26(32)30-14-12-29(13-15-30)25(31)19-10-11-20-22(17-19)28-24-18(7-4-2)8-6-9-21(24)23(20)27/h4,10-11,17-18H,2-3,5-9,12-16H2,1H3
InChIKeyFACWYLMJDFEXLW-UHFFFAOYSA-N
XLogP5.58
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate (CID 129029195) is butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate is C=CCC1CCCc2c1nc1cc(C(=O)N3CCN(C(=O)OCCCC)CC3)ccc1c2Cl.
What is the InChIKey of butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is FACWYLMJDFEXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-3-5-16-33-26(32)30-14-12-29(13-15-30)25(31)19-10-11-20-22(17-19)28-24-18(7-4-2)8-6-9-21(24)23(20)27/h4,10-11,17-18H,2-3,5-9,12-16H2,1H3.
What are the key properties of butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 470.01 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 129029195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).