(1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide

C30H38N4O3S — CID 146193552

About (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide

(1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide (PubChem CID 146193552) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide
• PubChem CID: 146193552
• Molecular Formula: C30H38N4O3S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.27
• IUPAC Name: (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)C(C)(C)CN(Cc2cnc(C)cn2)[C@H]3C(C)C)cc1
• InChI: InChI=1S/C30H38N4O3S/c1-7-38(36,37)25-11-8-22(9-12-25)16-33-29(35)23-10-13-26-27(14-23)30(5,6)19-34(28(26)20(2)3)18-24-17-31-21(4)15-32-24/h8-15,17,20,28H,7,16,18-19H2,1-6H3,(H,33,35)/t28-/m0/s1
• InChIKey: ZJBNVEBMJMYEBI-NDEPHWFRSA-N
• XLogP: 5.00
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide?

The IUPAC name of (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide (CID 146193552) is (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide.

What is the SMILES notation for (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide?

The canonical SMILES for (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)C(C)(C)CN(Cc2cnc(C)cn2)[C@H]3C(C)C)cc1.

What is the InChIKey of (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide?

The InChIKey is ZJBNVEBMJMYEBI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-7-38(36,37)25-11-8-22(9-12-25)16-33-29(35)23-10-13-26-27(14-23)30(5,6)19-34(28(26)20(2)3)18-24-17-31-21(4)15-32-24/h8-15,17,20,28H,7,16,18-19H2,1-6H3,(H,33,35)/t28-/m0/s1.

What are the key properties of (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide?

(1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide has a molecular weight of 534.73 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(4-ethylsulfonylphenyl)methyl]-4,4-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-propan-2-yl-1,3-dihydroisoquinoline-6-carboxamide is sourced from PubChem (CID 146193552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).