tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate

C25H35N3O6 — CID 130407189

IUPACtert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(O)COc1ccc2cc(NCC3CN(C(=O)OC(C)(C)C)C3)ncc2c1
InChIInChI=1S/C25H35N3O6/c1-24(2,3)33-22(30)20(29)15-32-19-8-7-17-10-21(27-12-18(17)9-19)26-11-16-13-28(14-16)23(31)34-25(4,5)6/h7-10,12,16,20,29H,11,13-15H2,1-6H3,(H,26,27)
InChIKeyZLPQDMFLNSGPAX-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.60
Rot. Bonds7

About tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate (PubChem CID 130407189) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate
PubChem CID130407189
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(O)COc1ccc2cc(NCC3CN(C(=O)OC(C)(C)C)C3)ncc2c1
InChIInChI=1S/C25H35N3O6/c1-24(2,3)33-22(30)20(29)15-32-19-8-7-17-10-21(27-12-18(17)9-19)26-11-16-13-28(14-16)23(31)34-25(4,5)6/h7-10,12,16,20,29H,11,13-15H2,1-6H3,(H,26,27)
InChIKeyZLPQDMFLNSGPAX-UHFFFAOYSA-N
XLogP3.60
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130407162
tert-butyl (3R)-3-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176740
tert-butyl 3-carbamoyl-3-[[5-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130406958
tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate
CID 130419132
tert-butyl 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate
CID 130419116
3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid
CID 139454220
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 4-[[(5-amino-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 53255819
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97171199
tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 129273214
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate (CID 130407189) is tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)C(O)COc1ccc2cc(NCC3CN(C(=O)OC(C)(C)C)C3)ncc2c1.
What is the InChIKey of tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is ZLPQDMFLNSGPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-24(2,3)33-22(30)20(29)15-32-19-8-7-17-10-21(27-12-18(17)9-19)26-11-16-13-28(14-16)23(31)34-25(4,5)6/h7-10,12,16,20,29H,11,13-15H2,1-6H3,(H,26,27).
What are the key properties of tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 130407189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).