(2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate

C44H57N5O5 — CID 177322199

About (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate

(2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate (PubChem CID 177322199) has the molecular formula C44H57N5O5 and a molecular weight of 735.97 g/mol. Its IUPAC name is (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate.

Molecular Properties

• Compound Name: (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate
• PubChem CID: 177322199
• Molecular Formula: C44H57N5O5
• Molecular Weight: 735.97 g/mol
• Exact Mass: 735.44
• IUPAC Name: (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate
• SMILES: C=C(/C(C#N)=C/C1(COC)CC1)N1CCc2c(CN3CCN(Cc4c(OC)cc(-c5cn(C)c(=O)c(C)c5C)cc4OC)CC34CC4)cccc2C1C.O
• InChI: InChI=1S/C44H55N5O4.H2O/c1-29-30(2)42(50)46(5)25-38(29)34-20-40(52-7)39(41(21-34)53-8)26-47-18-19-48(44(27-47)15-16-44)24-33-10-9-11-36-32(4)49(17-12-37(33)36)31(3)35(23-45)22-43(13-14-43)28-51-6;/h9-11,20-22,25,32H,3,12-19,24,26-28H2,1-2,4-8H3;1H2/b35-22+
• InChIKey: CYHBBGRYDYQLDF-VOORSFRPSA-N
• XLogP: 6.02
• TPSA: 114.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.97
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate?

The IUPAC name of (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate (CID 177322199) is (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate.

What is the SMILES notation for (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate?

The canonical SMILES for (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate is C=C(/C(C#N)=C/C1(COC)CC1)N1CCc2c(CN3CCN(Cc4c(OC)cc(-c5cn(C)c(=O)c(C)c5C)cc4OC)CC34CC4)cccc2C1C.O.

What is the InChIKey of (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate?

The InChIKey is CYHBBGRYDYQLDF-VOORSFRPSA-N. The full InChI is InChI=1S/C44H55N5O4.H2O/c1-29-30(2)42(50)46(5)25-38(29)34-20-40(52-7)39(41(21-34)53-8)26-47-18-19-48(44(27-47)15-16-44)24-33-10-9-11-36-32(4)49(17-12-37(33)36)31(3)35(23-45)22-43(13-14-43)28-51-6;/h9-11,20-22,25,32H,3,12-19,24,26-28H2,1-2,4-8H3;1H2/b35-22+;.

What are the key properties of (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate?

(2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate has a molecular weight of 735.97 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate is sourced from PubChem (CID 177322199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).