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

C33H42N6O4 — CID 177173370

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(N4CC5CN(C(=O)OC(C)(C)C)CC54)c4ccccc4n3)cn2)CC1
InChIInChI=1S/C33H42N6O4/c1-32(2,3)42-30(40)37-15-13-36(14-16-37)29-12-11-22(18-34-29)26-17-27(24-9-7-8-10-25(24)35-26)39-20-23-19-38(21-28(23)39)31(41)43-33(4,5)6/h7-12,17-18,23,28H,13-16,19-21H2,1-6H3
InChIKeyDACTUWPTTHXWDT-UHFFFAOYSA-N
MW586.74 g/mol
LogP5.41
Rot. Bonds3

About 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

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 (PubChem CID 177173370) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177173370
Molecular FormulaC33H42N6O4
Molecular Weight586.74 g/mol
Exact Mass586.33
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(N4CC5CN(C(=O)OC(C)(C)C)CC54)c4ccccc4n3)cn2)CC1
InChIInChI=1S/C33H42N6O4/c1-32(2,3)42-30(40)37-15-13-36(14-16-37)29-12-11-22(18-34-29)26-17-27(24-9-7-8-10-25(24)35-26)39-20-23-19-38(21-28(23)39)31(41)43-33(4,5)6/h7-12,17-18,23,28H,13-16,19-21H2,1-6H3
InChIKeyDACTUWPTTHXWDT-UHFFFAOYSA-N
XLogP5.41
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177172655
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-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 175209676
tert-butyl 4-[4-(4-morpholin-4-ylquinolin-2-yl)cyclohexa-1,2,3,5-tetraen-1-yl]piperazine-1-carboxylate
CID 177173636
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166110445
tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
CID 164553944
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177172504
tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 144859144
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline
CID 177173294

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(N4CC5CN(C(=O)OC(C)(C)C)CC54)c4ccccc4n3)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is DACTUWPTTHXWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O4/c1-32(2,3)42-30(40)37-15-13-36(14-16-37)29-12-11-22(18-34-29)26-17-27(24-9-7-8-10-25(24)35-26)39-20-23-19-38(21-28(23)39)31(41)43-33(4,5)6/h7-12,17-18,23,28H,13-16,19-21H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 586.74 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177173370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).