propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate

C28H31ClN4O3 — CID 138911344

IUPACpropyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C5(N)CC5)cc4)nc3c2)C[C@H]1C
InChIInChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1
InChIKeyROAYRCZOBGZZPK-GOSISDBHSA-N
MW507.03 g/mol
LogP5.20
Rot. Bonds5

About propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate

propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 138911344) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID138911344
Molecular FormulaC28H31ClN4O3
Molecular Weight507.03 g/mol
Exact Mass506.21
IUPAC Namepropyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C5(N)CC5)cc4)nc3c2)C[C@H]1C
InChIInChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1
InChIKeyROAYRCZOBGZZPK-GOSISDBHSA-N
XLogP5.20
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

2-Chloro-N-cyclopropyl-4-quinolinecarboxamide
CID 7131550
Propyl 4-(4-chloro-2-phenylquinoline-7-carbonyl)piperazine-1-carboxylate
CID 126753798
2-(3-chlorophenyl)-N-cyclopropyl-3-methyl-4-quinolinecarboxamide
CID 841557
(2-chloroquinolin-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2355914
2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide
CID 39902825
[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
3-Chloro-2-phenyl-quinoline-4-carboxylic acid ((R)-1-phenyl-propyl)-amide
CID 44266632
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

Frequently Asked Questions

What is the IUPAC name of propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate (CID 138911344) is propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C5(N)CC5)cc4)nc3c2)C[C@H]1C.
What is the InChIKey of propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is ROAYRCZOBGZZPK-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1.
What are the key properties of propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 507.03 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 138911344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).