6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

C26H27N7O — CID 176676624

About 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 176676624) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 176676624
• Molecular Formula: C26H27N7O
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.23
• IUPAC Name: 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CCn1nc(-c2ccc(-n3cc(C4CC4)nc3C)cc2)nc1Nc1ccc2c(c1)CCNC2=O
• InChI: InChI=1S/C26H27N7O/c1-3-33-26(29-20-8-11-22-19(14-20)12-13-27-25(22)34)30-24(31-33)18-6-9-21(10-7-18)32-15-23(17-4-5-17)28-16(32)2/h6-11,14-15,17H,3-5,12-13H2,1-2H3,(H,27,34)(H,29,30,31)
• InChIKey: RTQAXFJLNPEEQD-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (CID 176676624) is 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is CCn1nc(-c2ccc(-n3cc(C4CC4)nc3C)cc2)nc1Nc1ccc2c(c1)CCNC2=O.

What is the InChIKey of 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is RTQAXFJLNPEEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-3-33-26(29-20-8-11-22-19(14-20)12-13-27-25(22)34)30-24(31-33)18-6-9-21(10-7-18)32-15-23(17-4-5-17)28-16(32)2/h6-11,14-15,17H,3-5,12-13H2,1-2H3,(H,27,34)(H,29,30,31).

What are the key properties of 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 453.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[4-(4-cyclopropyl-2-methylimidazol-1-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 176676624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).