tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

C28H38N6O2 — CID 177172655

IUPACtert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)CCCNc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc2ccccc12
InChIInChI=1S/C28H38N6O2/c1-28(2,3)36-27(35)34-17-15-33(16-18-34)26-12-11-21(20-30-26)24-19-25(29-13-8-14-32(4)5)22-9-6-7-10-23(22)31-24/h6-7,9-12,19-20H,8,13-18H2,1-5H3,(H,29,31)
InChIKeyOCLGXHHEJXEAPC-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 177172655) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID177172655
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Nametert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)CCCNc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc2ccccc12
InChIInChI=1S/C28H38N6O2/c1-28(2,3)36-27(35)34-17-15-33(16-18-34)26-12-11-21(20-30-26)24-19-25(29-13-8-14-32(4)5)22-9-6-7-10-23(22)31-24/h6-7,9-12,19-20H,8,13-18H2,1-5H3,(H,29,31)
InChIKeyOCLGXHHEJXEAPC-UHFFFAOYSA-N
XLogP4.72
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177172504
tert-butyl 6-[2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]quinolin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 177173370
4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride
CID 163296830
bis(N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)propane-1,3-diamine);dihydrochloride
CID 157354468
tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 175209676
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)butane-1,4-diamine
CID 10451757
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177173250
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-[[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenoxy]propylamino]methyl]piperidine-1-carboxylate
CID 135372528
N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 175736475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 177172655) is tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is CN(C)CCCNc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc2ccccc12.
What is the InChIKey of tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is OCLGXHHEJXEAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-28(2,3)36-27(35)34-17-15-33(16-18-34)26-12-11-21(20-30-26)24-19-25(29-13-8-14-32(4)5)22-9-6-7-10-23(22)31-24/h6-7,9-12,19-20H,8,13-18H2,1-5H3,(H,29,31).
What are the key properties of tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 177172655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).