tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate

C25H35N3O6 — CID 171588183

IUPACtert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2ccc3c(c2C1=O)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C25H35N3O6/c1-24(2,3)33-19(29)10-9-18(21(26)30)28-14-16-8-7-15-13-27(23(32)34-25(4,5)6)12-11-17(15)20(16)22(28)31/h7-8,18H,9-14H2,1-6H3,(H2,26,30)/t18-/m0/s1
InChIKeyXSUZHOZHERUMSG-SFHVURJKSA-N
MW473.57 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate

tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate (PubChem CID 171588183) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate
PubChem CID171588183
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2ccc3c(c2C1=O)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C25H35N3O6/c1-24(2,3)33-19(29)10-9-18(21(26)30)28-14-16-8-7-15-13-27(23(32)34-25(4,5)6)12-11-17(15)20(16)22(28)31/h7-8,18H,9-14H2,1-6H3,(H2,26,30)/t18-/m0/s1
InChIKeyXSUZHOZHERUMSG-SFHVURJKSA-N
XLogP2.91
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate
CID 134579943
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl (4S)-5-amino-4-(5-methyl-6-oxo-3,8-dihydro-2H-furo[2,3-e]isoindol-7-yl)-5-oxopentanoate
CID 170729553
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate
CID 153305154
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
7-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-1'-carboxylic acid
CID 170172095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate?
The IUPAC name of tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate (CID 171588183) is tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2ccc3c(c2C1=O)CCN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate?
The InChIKey is XSUZHOZHERUMSG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-24(2,3)33-19(29)10-9-18(21(26)30)28-14-16-8-7-15-13-27(23(32)34-25(4,5)6)12-11-17(15)20(16)22(28)31/h7-8,18H,9-14H2,1-6H3,(H2,26,30)/t18-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate?
tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3,6,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-7-carboxylate is sourced from PubChem (CID 171588183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).