6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C23H26F3N7O4S — CID 146199706

About 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 146199706) has the molecular formula C23H26F3N7O4S and a molecular weight of 553.57 g/mol. Its IUPAC name is 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 146199706
• Molecular Formula: C23H26F3N7O4S
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.17
• IUPAC Name: 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3C(C)C)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2
• InChI: InChI=1S/C23H26F3N7O4S/c1-14(2)33-21(29-30-31-33)18-5-4-6-20(27-18)28-22(34)17-11-16-13-32(9-7-15(16)12-19(17)37-3)38(35,36)10-8-23(24,25)26/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,27,28,34)
• InChIKey: BQSUHPSNMBKWER-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 146199706) is 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3C(C)C)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2.

What is the InChIKey of 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is BQSUHPSNMBKWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O4S/c1-14(2)33-21(29-30-31-33)18-5-4-6-20(27-18)28-22(34)17-11-16-13-32(9-7-15(16)12-19(17)37-3)38(35,36)10-8-23(24,25)26/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,27,28,34).

What are the key properties of 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 553.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 146199706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).