tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H36BrN5O4 — CID 156770413

About tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156770413) has the molecular formula C26H36BrN5O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 156770413
• Molecular Formula: C26H36BrN5O4
• Molecular Weight: 562.51 g/mol
• Exact Mass: 561.20
• IUPAC Name: tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC1CCN(C[C@@H]2c3c(OCc4cn(C(C)C)nn4)ccc(Br)c3CCN2C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C26H36BrN5O4/c1-16(2)32-13-18(28-29-32)15-35-22-8-7-20(27)19-10-12-31(25(34)36-26(4,5)6)21(23(19)22)14-30-11-9-17(3)24(30)33/h7-8,13,16-17,21H,9-12,14-15H2,1-6H3/t17?,21-/m1/s1
• InChIKey: FLDYSNZONXSIDE-FBLFFUNLSA-N
• XLogP: 4.90
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156770413) is tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1CCN(C[C@@H]2c3c(OCc4cn(C(C)C)nn4)ccc(Br)c3CCN2C(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is FLDYSNZONXSIDE-FBLFFUNLSA-N. The full InChI is InChI=1S/C26H36BrN5O4/c1-16(2)32-13-18(28-29-32)15-35-22-8-7-20(27)19-10-12-31(25(34)36-26(4,5)6)21(23(19)22)14-30-11-9-17(3)24(30)33/h7-8,13,16-17,21H,9-12,14-15H2,1-6H3/t17?,21-/m1/s1.

What are the key properties of tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 562.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156770413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).