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

C24H31N5O3 — CID 169092516

IUPACtert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc3c(c2)NC(c2cnn(C4CC(CO)C4)c2)C=N3)C1
InChIInChI=1S/C24H31N5O3/c1-24(2,3)32-23(31)28-11-18(12-28)16-4-5-20-21(8-16)27-22(10-25-20)17-9-26-29(13-17)19-6-15(7-19)14-30/h4-5,8-10,13,15,18-19,22,27,30H,6-7,11-12,14H2,1-3H3
InChIKeyYWZCNTRYQCNBTH-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.03
Rot. Bonds4

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

tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate (PubChem CID 169092516) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate
PubChem CID169092516
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Nametert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc3c(c2)NC(c2cnn(C4CC(CO)C4)c2)C=N3)C1
InChIInChI=1S/C24H31N5O3/c1-24(2,3)32-23(31)28-11-18(12-28)16-4-5-20-21(8-16)27-22(10-25-20)17-9-26-29(13-17)19-6-15(7-19)14-30/h4-5,8-10,13,15,18-19,22,27,30H,6-7,11-12,14H2,1-3H3
InChIKeyYWZCNTRYQCNBTH-UHFFFAOYSA-N
XLogP4.03
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 3-[3-[3-cyclopropyl-1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
CID 176550475
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 122240953
tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 168887673
tert-butyl 5-(4-iodopyrazol-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77248319
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170075586
tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate
CID 155674427
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 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate (CID 169092516) is tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc3c(c2)NC(c2cnn(C4CC(CO)C4)c2)C=N3)C1.
What is the InChIKey of tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate?
The InChIKey is YWZCNTRYQCNBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-24(2,3)32-23(31)28-11-18(12-28)16-4-5-20-21(8-16)27-22(10-25-20)17-9-26-29(13-17)19-6-15(7-19)14-30/h4-5,8-10,13,15,18-19,22,27,30H,6-7,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[1-[3-(hydroxymethyl)cyclobutyl]pyrazol-4-yl]-3,4-dihydroquinoxalin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 169092516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).