propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate

C26H30ClN5O3 — CID 163638474

IUPACpropyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cccc(N(C)C)c4)nc3c2)C[C@H]1N
InChIInChI=1S/C26H30ClN5O3/c1-4-12-35-26(34)32-11-10-31(16-24(32)28)25(33)18-8-9-20-21(27)15-22(29-23(20)14-18)17-6-5-7-19(13-17)30(2)3/h5-9,13-15,24H,4,10-12,16,28H2,1-3H3/t24-/m0/s1
InChIKeyICFKGGAUQQUWBP-DEOSSOPVSA-N
MW496.01 g/mol
LogP4.21
Rot. Bonds5

About propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate

propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 163638474) 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-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID163638474
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Namepropyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cccc(N(C)C)c4)nc3c2)C[C@H]1N
InChIInChI=1S/C26H30ClN5O3/c1-4-12-35-26(34)32-11-10-31(16-24(32)28)25(33)18-8-9-20-21(27)15-22(29-23(20)14-18)17-6-5-7-19(13-17)30(2)3/h5-9,13-15,24H,4,10-12,16,28H2,1-3H3/t24-/m0/s1
InChIKeyICFKGGAUQQUWBP-DEOSSOPVSA-N
XLogP4.21
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (CID 163638474) is propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cccc(N(C)C)c4)nc3c2)C[C@H]1N.
What is the InChIKey of propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is ICFKGGAUQQUWBP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-4-12-35-26(34)32-11-10-31(16-24(32)28)25(33)18-8-9-20-21(27)15-22(29-23(20)14-18)17-6-5-7-19(13-17)30(2)3/h5-9,13-15,24H,4,10-12,16,28H2,1-3H3/t24-/m0/s1.
What are the key properties of propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 4.21, 5 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-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 163638474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).