N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H28N4O3 — CID 86902355

About N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 86902355) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 86902355
• Molecular Formula: C24H28N4O3
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.22
• IUPAC Name: N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(C(=O)Nc1cccc(Cn3nc(C)cc3C)c1)CC2
• InChI: InChI=1S/C24H28N4O3/c1-16-10-17(2)28(26-16)14-18-6-5-7-21(11-18)25-24(29)27-9-8-19-12-22(30-3)23(31-4)13-20(19)15-27/h5-7,10-13H,8-9,14-15H2,1-4H3,(H,25,29)
• InChIKey: QBMGEWXAOYFDJB-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 86902355) is N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)Nc1cccc(Cn3nc(C)cc3C)c1)CC2.

What is the InChIKey of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is QBMGEWXAOYFDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-10-17(2)28(26-16)14-18-6-5-7-21(11-18)25-24(29)27-9-8-19-12-22(30-3)23(31-4)13-20(19)15-27/h5-7,10-13H,8-9,14-15H2,1-4H3,(H,25,29).

What are the key properties of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 86902355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).