propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate

C29H32ClN3O4 — CID 145292172

IUPACpropyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESC=CC(C)(O)c1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)OCCC)[C@H](C)C4)cc3n2)cc1
InChIInChI=1S/C29H32ClN3O4/c1-5-15-37-28(35)33-14-13-32(18-19(33)3)27(34)21-9-12-23-24(30)17-25(31-26(23)16-21)20-7-10-22(11-8-20)29(4,36)6-2/h6-12,16-17,19,36H,2,5,13-15,18H2,1,3-4H3/t19-,29?/m1/s1
InChIKeyQXXXVNDDPWQTBF-COBFLCELSA-N
MW522.05 g/mol
LogP5.64
Rot. Bonds6

About propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate

propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 145292172) has the molecular formula C29H32ClN3O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID145292172
Molecular FormulaC29H32ClN3O4
Molecular Weight522.05 g/mol
Exact Mass521.21
IUPAC Namepropyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESC=CC(C)(O)c1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)OCCC)[C@H](C)C4)cc3n2)cc1
InChIInChI=1S/C29H32ClN3O4/c1-5-15-37-28(35)33-14-13-32(18-19(33)3)27(34)21-9-12-23-24(30)17-25(31-26(23)16-21)20-7-10-22(11-8-20)29(4,36)6-2/h6-12,16-17,19,36H,2,5,13-15,18H2,1,3-4H3/t19-,29?/m1/s1
InChIKeyQXXXVNDDPWQTBF-COBFLCELSA-N
XLogP5.64
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(1,5-naphthyridin-3-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
CID 129029586
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-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292393
propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292676
propyl 2-amino-4-[4-chloro-2-[4-hydroxy-3-(hydroxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292508
propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292717
but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292481
propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163638474
butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
CID 145292842
propyl 4-[4-chloro-2-(4-fluoro-3-formylphenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 129029414
but-3-enyl 4-[2-(1,3-benzoxazol-5-yl)-4-chloroquinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
CID 129028956

Frequently Asked Questions

What is the IUPAC name of propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate (CID 145292172) is propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate is C=CC(C)(O)c1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)OCCC)[C@H](C)C4)cc3n2)cc1.
What is the InChIKey of propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is QXXXVNDDPWQTBF-COBFLCELSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c1-5-15-37-28(35)33-14-13-32(18-19(33)3)27(34)21-9-12-23-24(30)17-25(31-26(23)16-21)20-7-10-22(11-8-20)29(4,36)6-2/h6-12,16-17,19,36H,2,5,13-15,18H2,1,3-4H3/t19-,29?/m1/s1.
What are the key properties of propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 522.05 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 145292172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).