tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate

C27H33N5O3 — CID 176550475

IUPACtert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc3ncc(-c4cn(C5CC(CO)C5)nc4C4CC4)nc3c2)C1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)31-12-19(13-31)18-6-7-22-23(10-18)29-24(11-28-22)21-14-32(20-8-16(9-20)15-33)30-25(21)17-4-5-17/h6-7,10-11,14,16-17,19-20,33H,4-5,8-9,12-13,15H2,1-3H3
InChIKeyQTZMKLWWPUIPEM-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate (PubChem CID 176550475) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
PubChem CID176550475
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nametert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc3ncc(-c4cn(C5CC(CO)C5)nc4C4CC4)nc3c2)C1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)31-12-19(13-31)18-6-7-22-23(10-18)29-24(11-28-22)21-14-32(20-8-16(9-20)15-33)30-25(21)17-4-5-17/h6-7,10-11,14,16-17,19-20,33H,4-5,8-9,12-13,15H2,1-3H3
InChIKeyQTZMKLWWPUIPEM-UHFFFAOYSA-N
XLogP4.65
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
CID 176550429
tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176550597
tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
CID 169092688
3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine
CID 170778221
1-[3-[1-[3-(aminomethyl)cyclobutyl]-3-cyclopropylpyrazol-4-yl]quinoxalin-6-yl]azetidin-3-ol
CID 176820143
tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate
CID 170778088
tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate
CID 169092516
tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
CID 169092401
tert-butyl 3-[6-[3-cyclopropyl-1-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
CID 166994620
tert-butyl 4-[2-[1-[3-(aminomethyl)cyclobutyl]-3-cyclopropylpyrazol-4-yl]-3-pyridinyl]piperazine-1-carboxylate
CID 169092589
[3-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methanol
CID 175943757
tert-butyl N-[4-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)butyl]carbamate
CID 170777927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate (CID 176550475) is tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc3ncc(-c4cn(C5CC(CO)C5)nc4C4CC4)nc3c2)C1.
What is the InChIKey of tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?
The InChIKey is QTZMKLWWPUIPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)31-12-19(13-31)18-6-7-22-23(10-18)29-24(11-28-22)21-14-32(20-8-16(9-20)15-33)30-25(21)17-4-5-17/h6-7,10-11,14,16-17,19-20,33H,4-5,8-9,12-13,15H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 176550475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).