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

C28H34ClN5O3 — CID 145292393

IUPACpropyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(C)N(C)C)cc4)nc3c2)C[C@H]1N
InChIInChI=1S/C28H34ClN5O3/c1-5-14-37-28(36)34-13-12-33(17-26(34)30)27(35)21-10-11-22-23(29)16-24(31-25(22)15-21)20-8-6-19(7-9-20)18(2)32(3)4/h6-11,15-16,18,26H,5,12-14,17,30H2,1-4H3/t18?,26-/m0/s1
InChIKeyNXHYSOZTRKZXHJ-IHZSNKTASA-N
MW524.07 g/mol
LogP4.77
Rot. Bonds6

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

propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 145292393) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID145292393
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Namepropyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(C)N(C)C)cc4)nc3c2)C[C@H]1N
InChIInChI=1S/C28H34ClN5O3/c1-5-14-37-28(36)34-13-12-33(17-26(34)30)27(35)21-10-11-22-23(29)16-24(31-25(22)15-21)20-8-6-19(7-9-20)18(2)32(3)4/h6-11,15-16,18,26H,5,12-14,17,30H2,1-4H3/t18?,26-/m0/s1
InChIKeyNXHYSOZTRKZXHJ-IHZSNKTASA-N
XLogP4.77
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163946750
propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163638474
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
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-(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-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126753641
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-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (CID 145292393) is propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(C)N(C)C)cc4)nc3c2)C[C@H]1N.
What is the InChIKey of propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is NXHYSOZTRKZXHJ-IHZSNKTASA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-5-14-37-28(36)34-13-12-33(17-26(34)30)27(35)21-10-11-22-23(29)16-24(31-25(22)15-21)20-8-6-19(7-9-20)18(2)32(3)4/h6-11,15-16,18,26H,5,12-14,17,30H2,1-4H3/t18?,26-/m0/s1.
What are the key properties of propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 524.07 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 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-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).