tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H31N5O3 — CID 90356363

IUPACtert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(-c2noc(-c3ccc4nn(C(C)C)cc4c3)n2)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H31N5O3/c1-16(2)32-15-20-13-18(8-10-23(20)29-32)25-28-24(30-35-25)22-9-7-19-14-31(12-11-21(19)17(22)3)26(33)34-27(4,5)6/h7-10,13,15-16H,11-12,14H2,1-6H3
InChIKeyORESZDWUFXRQIN-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.94
Rot. Bonds3

About tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 90356363) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID90356363
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Nametert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(-c2noc(-c3ccc4nn(C(C)C)cc4c3)n2)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H31N5O3/c1-16(2)32-15-20-13-18(8-10-23(20)29-32)25-28-24(30-35-25)22-9-7-19-14-31(12-11-21(19)17(22)3)26(33)34-27(4,5)6/h7-10,13,15-16H,11-12,14H2,1-6H3
InChIKeyORESZDWUFXRQIN-UHFFFAOYSA-N
XLogP5.94
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 90356363) is tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(-c2noc(-c3ccc4nn(C(C)C)cc4c3)n2)ccc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ORESZDWUFXRQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-16(2)32-15-20-13-18(8-10-23(20)29-32)25-28-24(30-35-25)22-9-7-19-14-31(12-11-21(19)17(22)3)26(33)34-27(4,5)6/h7-10,13,15-16H,11-12,14H2,1-6H3.
What are the key properties of tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 90356363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).