tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H32ClF2N5O4 — CID 151924340

About tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 151924340) has the molecular formula C25H32ClF2N5O4 and a molecular weight of 540.01 g/mol. Its IUPAC name is tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 151924340
• Molecular Formula: C25H32ClF2N5O4
• Molecular Weight: 540.01 g/mol
• Exact Mass: 539.21
• IUPAC Name: tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C[C@@H]1CCC(=O)N1C[C@@H]1c2c(OCc3nnn(C)c3C(F)F)ccc(Cl)c2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H32ClF2N5O4/c1-14-6-9-20(34)33(14)12-18-21-15(10-11-32(18)24(35)37-25(2,3)4)16(26)7-8-19(21)36-13-17-22(23(27)28)31(5)30-29-17/h7-8,14,18,23H,6,9-13H2,1-5H3/t14-,18-/m1/s1
• InChIKey: SXKXSOFLGJPOQR-RDTXWAMCSA-N
• XLogP: 4.83
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 151924340) is tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C[C@@H]1CCC(=O)N1C[C@@H]1c2c(OCc3nnn(C)c3C(F)F)ccc(Cl)c2CCN1C(=O)OC(C)(C)C.

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

The InChIKey is SXKXSOFLGJPOQR-RDTXWAMCSA-N. The full InChI is InChI=1S/C25H32ClF2N5O4/c1-14-6-9-20(34)33(14)12-18-21-15(10-11-32(18)24(35)37-25(2,3)4)16(26)7-8-19(21)36-13-17-22(23(27)28)31(5)30-29-17/h7-8,14,18,23H,6,9-13H2,1-5H3/t14-,18-/m1/s1.

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

tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 540.01 g/mol, XLogP of 4.83, 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-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 151924340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).