tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C20H23N5O2 — CID 130430992

IUPACtert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCn1nc2c(c1Nc1cc3ccccc3cn1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)25-11-15-16(12-25)23-24(4)18(15)22-17-9-13-7-5-6-8-14(13)10-21-17/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKeyWWAJMYRFEMRVHJ-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 130430992) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID130430992
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Nametert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCn1nc2c(c1Nc1cc3ccccc3cn1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)25-11-15-16(12-25)23-24(4)18(15)22-17-9-13-7-5-6-8-14(13)10-21-17/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKeyWWAJMYRFEMRVHJ-UHFFFAOYSA-N
XLogP3.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 130430992) is tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is Cn1nc2c(c1Nc1cc3ccccc3cn1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is WWAJMYRFEMRVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)25-11-15-16(12-25)23-24(4)18(15)22-17-9-13-7-5-6-8-14(13)10-21-17/h5-10H,11-12H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 365.44 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 130430992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).