tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H35N3O5 — CID 67560469

IUPACtert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1cccc2c(O[C@@H]3CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc12
InChIInChI=1S/C25H35N3O5/c1-24(2,3)20(27-23(30)33-25(4,5)6)22(29)28-14-12-16(15-28)32-21-18-9-8-10-19(31-7)17(18)11-13-26-21/h8-11,13,16,20H,12,14-15H2,1-7H3,(H,27,30)/t16-,20-/m1/s1
InChIKeyBYMYEFCLUYDFHN-OXQOHEQNSA-N
MW457.57 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 67560469) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID67560469
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Nametert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1cccc2c(O[C@@H]3CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc12
InChIInChI=1S/C25H35N3O5/c1-24(2,3)20(27-23(30)33-25(4,5)6)22(29)28-14-12-16(15-28)32-21-18-9-8-10-19(31-7)17(18)11-13-26-21/h8-11,13,16,20H,12,14-15H2,1-7H3,(H,27,30)/t16-,20-/m1/s1
InChIKeyBYMYEFCLUYDFHN-OXQOHEQNSA-N
XLogP4.16
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 67560469) is tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1cccc2c(O[C@@H]3CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BYMYEFCLUYDFHN-OXQOHEQNSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-24(2,3)20(27-23(30)33-25(4,5)6)22(29)28-14-12-16(15-28)32-21-18-9-8-10-19(31-7)17(18)11-13-26-21/h8-11,13,16,20H,12,14-15H2,1-7H3,(H,27,30)/t16-,20-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 457.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67560469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).