2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline

C25H37N3O2 — CID 145186952

IUPAC2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCOCCOCCN1CCC2(c3cc(-c4cn[nH]c4)ccc3C)CCCCC2C1C
InChIInChI=1S/C25H37N3O2/c1-19-7-8-21(22-17-26-27-18-22)16-24(19)25-9-5-4-6-23(25)20(2)28(11-10-25)12-13-30-15-14-29-3/h7-8,16-18,20,23H,4-6,9-15H2,1-3H3,(H,26,27)
InChIKeyDDGFPGAXZDYUHD-UHFFFAOYSA-N
MW411.59 g/mol
LogP4.57
Rot. Bonds8

About 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline

2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 145186952) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID145186952
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCOCCOCCN1CCC2(c3cc(-c4cn[nH]c4)ccc3C)CCCCC2C1C
InChIInChI=1S/C25H37N3O2/c1-19-7-8-21(22-17-26-27-18-22)16-24(19)25-9-5-4-6-23(25)20(2)28(11-10-25)12-13-30-15-14-29-3/h7-8,16-18,20,23H,4-6,9-15H2,1-3H3,(H,26,27)
InChIKeyDDGFPGAXZDYUHD-UHFFFAOYSA-N
XLogP4.57
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 145186952) is 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline is COCCOCCN1CCC2(c3cc(-c4cn[nH]c4)ccc3C)CCCCC2C1C.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is DDGFPGAXZDYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-19-7-8-21(22-17-26-27-18-22)16-24(19)25-9-5-4-6-23(25)20(2)28(11-10-25)12-13-30-15-14-29-3/h7-8,16-18,20,23H,4-6,9-15H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 411.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 145186952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).