propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate

C26H30ClN5O3 — CID 163946750

IUPACpropyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(CNC)cc4)nc3c2)C[C@H]1N
InChIInChI=1S/C26H30ClN5O3/c1-3-12-35-26(34)32-11-10-31(16-24(32)28)25(33)19-8-9-20-21(27)14-22(30-23(20)13-19)18-6-4-17(5-7-18)15-29-2/h4-9,13-14,24,29H,3,10-12,15-16,28H2,1-2H3/t24-/m0/s1
InChIKeyRVTWBRVVBOJANL-DEOSSOPVSA-N
MW496.01 g/mol
LogP3.86
Rot. Bonds6

About propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate

propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 163946750) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID163946750
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Namepropyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(CNC)cc4)nc3c2)C[C@H]1N
InChIInChI=1S/C26H30ClN5O3/c1-3-12-35-26(34)32-11-10-31(16-24(32)28)25(33)19-8-9-20-21(27)14-22(30-23(20)13-19)18-6-4-17(5-7-18)15-29-2/h4-9,13-14,24,29H,3,10-12,15-16,28H2,1-2H3/t24-/m0/s1
InChIKeyRVTWBRVVBOJANL-DEOSSOPVSA-N
XLogP3.86
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292393
propyl 2-amino-4-[4-chloro-2-[4-hydroxy-3-(hydroxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292508
propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292676
propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163638474
but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292481
propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
CID 145292172
propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292717
propyl 4-[4-chloro-2-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
CID 129029586
propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126753641
propyl 4-[4-chloro-2-(4-fluoro-3-formylphenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 129029414
propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
CID 145292260
propyl 4-[4-chloro-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126754081

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (CID 163946750) is propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(CNC)cc4)nc3c2)C[C@H]1N.
What is the InChIKey of propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is RVTWBRVVBOJANL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-3-12-35-26(34)32-11-10-31(16-24(32)28)25(33)19-8-9-20-21(27)14-22(30-23(20)13-19)18-6-4-17(5-7-18)15-29-2/h4-9,13-14,24,29H,3,10-12,15-16,28H2,1-2H3/t24-/m0/s1.
What are the key properties of propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 163946750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).