(2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H43N3O5 — CID 142096362

About (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

(2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142096362) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 142096362
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C(C)=O)C(C)C
• InChI: InChI=1S/C31H43N3O5/c1-8-22(4)33(21(2)3)19-17-32-29(36)28-27-15-14-26(38-25-12-10-9-11-13-25)20-24(27)16-18-34(28)30(37)39-31(6,7)23(5)35/h9-15,20-22,28H,8,16-19H2,1-7H3,(H,32,36)
• InChIKey: IYWRDXKPKKGLLB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142096362) is (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C(C)=O)C(C)C.

What is the InChIKey of (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is IYWRDXKPKKGLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-8-22(4)33(21(2)3)19-17-32-29(36)28-27-15-14-26(38-25-12-10-9-11-13-25)20-24(27)16-18-34(28)30(37)39-31(6,7)23(5)35/h9-15,20-22,28H,8,16-19H2,1-7H3,(H,32,36).

What are the key properties of (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

(2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142096362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).