(4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one

C28H38BrN5O3 — CID 175927952

About (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one

(4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 175927952) has the molecular formula C28H38BrN5O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one
• PubChem CID: 175927952
• Molecular Formula: C28H38BrN5O3
• Molecular Weight: 572.55 g/mol
• Exact Mass: 571.22
• IUPAC Name: (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one
• SMILES: CC(C)n1cc(COc2ccc(Br)c3c2[C@@H](CN2C[C@H](C)CC2=O)N(C(=O)C2CCCCC2)CC3)nn1
• InChI: InChI=1S/C28H38BrN5O3/c1-18(2)34-15-21(30-31-34)17-37-25-10-9-23(29)22-11-12-33(28(36)20-7-5-4-6-8-20)24(27(22)25)16-32-14-19(3)13-26(32)35/h9-10,15,18-20,24H,4-8,11-14,16-17H2,1-3H3/t19-,24-/m1/s1
• InChIKey: IGYZNLXYYXSAGG-NTKDMRAZSA-N
• XLogP: 5.07
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one?

The IUPAC name of (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one (CID 175927952) is (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one.

What is the SMILES notation for (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one?

The canonical SMILES for (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one is CC(C)n1cc(COc2ccc(Br)c3c2[C@@H](CN2C[C@H](C)CC2=O)N(C(=O)C2CCCCC2)CC3)nn1.

What is the InChIKey of (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one?

The InChIKey is IGYZNLXYYXSAGG-NTKDMRAZSA-N. The full InChI is InChI=1S/C28H38BrN5O3/c1-18(2)34-15-21(30-31-34)17-37-25-10-9-23(29)22-11-12-33(28(36)20-7-5-4-6-8-20)24(27(22)25)16-32-14-19(3)13-26(32)35/h9-10,15,18-20,24H,4-8,11-14,16-17H2,1-3H3/t19-,24-/m1/s1.

What are the key properties of (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one?

(4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 572.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 175927952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).