but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate

C26H28ClN5O3 — CID 145292481

IUPACbut-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESC=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(CN)cc4)nc3c2)C[C@H]1N
InChIInChI=1S/C26H28ClN5O3/c1-2-3-12-35-26(34)32-11-10-31(16-24(32)29)25(33)19-8-9-20-21(27)14-22(30-23(20)13-19)18-6-4-17(15-28)5-7-18/h2,4-9,13-14,24H,1,3,10-12,15-16,28-29H2/t24-/m0/s1
InChIKeySVQLQOWGSFUNLJ-DEOSSOPVSA-N
MW494.00 g/mol
LogP3.77
Rot. Bonds6

About but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate

but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 145292481) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID145292481
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Namebut-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESC=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(CN)cc4)nc3c2)C[C@H]1N
InChIInChI=1S/C26H28ClN5O3/c1-2-3-12-35-26(34)32-11-10-31(16-24(32)29)25(33)19-8-9-20-21(27)14-22(30-23(20)13-19)18-6-4-17(15-28)5-7-18/h2,4-9,13-14,24H,1,3,10-12,15-16,28-29H2/t24-/m0/s1
InChIKeySVQLQOWGSFUNLJ-DEOSSOPVSA-N
XLogP3.77
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Propyl 4-(4-chloro-2-phenylquinoline-7-carbonyl)piperazine-1-carboxylate
CID 126753798
(2-chloroquinolin-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2355914
[2-(2-Chlorophenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 1220093
9-chloro-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 6619646
6-(1,4'-Bipiperidin-1'-ylcarbonyl)-9-chloro-1,2,3,4-tetrahydroacridine
CID 15945469
9-chloro-N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 16008853
2-(2-chloro-4-(morpholinomethyl)phenyl)-6-fluoro-N-(2-(pyrrolidin-1-yl)ethyl)quinoline-4-carboxamide
CID 71767253
Propyl 4-(9-chloro-6-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 126753386
Propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
CID 126753857
Butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 126753981
Propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126754007
Propyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 129029410

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate (CID 145292481) is but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate is C=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(CN)cc4)nc3c2)C[C@H]1N.
What is the InChIKey of but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is SVQLQOWGSFUNLJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-2-3-12-35-26(34)32-11-10-31(16-24(32)29)25(33)19-8-9-20-21(27)14-22(30-23(20)13-19)18-6-4-17(15-28)5-7-18/h2,4-9,13-14,24H,1,3,10-12,15-16,28-29H2/t24-/m0/s1.
What are the key properties of but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 494.00 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).