N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H31N7O4 — CID 142483614

About N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 142483614) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 142483614
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)CO)n1)CN(C(=O)N1CCCC1)CC2
• InChI: InChI=1S/C26H31N7O4/c1-17(15-34)33-16-27-30-24(33)21-6-5-7-23(28-21)29-25(35)20-12-19-14-32(26(36)31-9-3-4-10-31)11-8-18(19)13-22(20)37-2/h5-7,12-13,16-17,34H,3-4,8-11,14-15H2,1-2H3,(H,28,29,35)
• InChIKey: SJEYOGBZQKYGDV-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 125.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 142483614) is N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)CO)n1)CN(C(=O)N1CCCC1)CC2.

What is the InChIKey of N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is SJEYOGBZQKYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-17(15-34)33-16-27-30-24(33)21-6-5-7-23(28-21)29-25(35)20-12-19-14-32(26(36)31-9-3-4-10-31)11-8-18(19)13-22(20)37-2/h5-7,12-13,16-17,34H,3-4,8-11,14-15H2,1-2H3,(H,28,29,35).

What are the key properties of N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 142483614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).