butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate

C27H33N3O3 — CID 145292833

IUPACbutyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
SMILESC#CC1(C)CN(C(=O)OCCCC)CCN1C(=O)c1ccc2c(C)c3c(nc2c1)CCCC3
InChIInChI=1S/C27H33N3O3/c1-5-7-16-33-26(32)29-14-15-30(27(4,6-2)18-29)25(31)20-12-13-22-19(3)21-10-8-9-11-23(21)28-24(22)17-20/h2,12-13,17H,5,7-11,14-16,18H2,1,3-4H3
InChIKeyFZSIVNOIKXKCCE-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.51
Rot. Bonds4

About butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate

butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 145292833) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
PubChem CID145292833
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Namebutyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
SMILESC#CC1(C)CN(C(=O)OCCCC)CCN1C(=O)c1ccc2c(C)c3c(nc2c1)CCCC3
InChIInChI=1S/C27H33N3O3/c1-5-7-16-33-26(32)29-14-15-30(27(4,6-2)18-29)25(31)20-12-13-22-19(3)21-10-8-9-11-23(21)28-24(22)17-20/h2,12-13,17H,5,7-11,14-16,18H2,1,3-4H3
InChIKeyFZSIVNOIKXKCCE-UHFFFAOYSA-N
XLogP4.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,5-dimethylpiperazine-1-carboxylate
CID 126753436
butyl 4-(9-chloro-5-prop-2-enyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 129029195
3-O-methyl 1-O-propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1,3-dicarboxylate
CID 126753784
butyl 4-[7-(2-amino-2-oxoethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
CID 145292887
butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292408
methyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 155528154
propyl 2-(acetyloxymethyl)-4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 126753672
butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292179
CID 169426518
CID 169426518
butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
CID 145292442
propyl 4-[2-(1H-indazol-5-yl)-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate
CID 163801094
propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate
CID 163434059

Frequently Asked Questions

What is the IUPAC name of butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate (CID 145292833) is butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate is C#CC1(C)CN(C(=O)OCCCC)CCN1C(=O)c1ccc2c(C)c3c(nc2c1)CCCC3.
What is the InChIKey of butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is FZSIVNOIKXKCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-5-7-16-33-26(32)29-14-15-30(27(4,6-2)18-29)25(31)20-12-13-22-19(3)21-10-8-9-11-23(21)28-24(22)17-20/h2,12-13,17H,5,7-11,14-16,18H2,1,3-4H3.
What are the key properties of butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-ethynyl-3-methyl-4-(9-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 145292833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).