tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate

C27H36ClN5O5 — CID 166485355

IUPACtert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4=O)cc3cc2Cl)CC1
InChIInChI=1S/C27H36ClN5O5/c1-26(2,3)37-24(35)31-11-9-30(10-12-31)23-20(28)16-18-15-19(7-8-21(18)29-23)33-14-13-32(17-22(33)34)25(36)38-27(4,5)6/h7-8,15-16H,9-14,17H2,1-6H3
InChIKeyIPQGZXNPOPEJGF-UHFFFAOYSA-N
MW546.07 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 166485355) has the molecular formula C27H36ClN5O5 and a molecular weight of 546.07 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
PubChem CID166485355
Molecular FormulaC27H36ClN5O5
Molecular Weight546.07 g/mol
Exact Mass545.24
IUPAC Nametert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4=O)cc3cc2Cl)CC1
InChIInChI=1S/C27H36ClN5O5/c1-26(2,3)37-24(35)31-11-9-30(10-12-31)23-20(28)16-18-15-19(7-8-21(18)29-23)33-14-13-32(17-22(33)34)25(36)38-27(4,5)6/h7-8,15-16H,9-14,17H2,1-6H3
InChIKeyIPQGZXNPOPEJGF-UHFFFAOYSA-N
XLogP4.53
TPSA95.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.07
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate
CID 166485552
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate
CID 166485621
tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 67112342
[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid
CID 171482287
tert-butyl 4-dibenzofuran-3-yl-3-oxopiperazine-1-carboxylate
CID 175785787
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate
CID 126688323
tert-butyl 4-(5-amino-3-methyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-amino-2-pyridinyl)-3-oxopiperazine-1-carboxylate
CID 68629064
tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate
CID 58945845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate (CID 166485355) is tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4=O)cc3cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is IPQGZXNPOPEJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O5/c1-26(2,3)37-24(35)31-11-9-30(10-12-31)23-20(28)16-18-15-19(7-8-21(18)29-23)33-14-13-32(17-22(33)34)25(36)38-27(4,5)6/h7-8,15-16H,9-14,17H2,1-6H3.
What are the key properties of tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 546.07 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 166485355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).