1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one

C32H46F3N3O2 — CID 143235714

IUPAC1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one
SMILESCC(C)Oc1ccc2c(c1)CCN(C(=O)CCCCCCN1CCN(/C3=C/C/C(C(F)(F)F)=C\CCC3)CC1)C2
InChIInChI=1S/C32H46F3N3O2/c1-25(2)40-30-15-12-27-24-38(18-16-26(27)23-30)31(39)11-5-3-4-8-17-36-19-21-37(22-20-36)29-10-7-6-9-28(13-14-29)32(33,34)35/h9,12,14-15,23,25H,3-8,10-11,13,16-22,24H2,1-2H3/b28-9+,29-14+
InChIKeyDSDRMAQKGRCLOR-ORXMXDGISA-N
MW561.73 g/mol
LogP6.87
Rot. Bonds10

About 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one

1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one (PubChem CID 143235714) has the molecular formula C32H46F3N3O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one
PubChem CID143235714
Molecular FormulaC32H46F3N3O2
Molecular Weight561.73 g/mol
Exact Mass561.35
IUPAC Name1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one
SMILESCC(C)Oc1ccc2c(c1)CCN(C(=O)CCCCCCN1CCN(/C3=C/C/C(C(F)(F)F)=C\CCC3)CC1)C2
InChIInChI=1S/C32H46F3N3O2/c1-25(2)40-30-15-12-27-24-38(18-16-26(27)23-30)31(39)11-5-3-4-8-17-36-19-21-37(22-20-36)29-10-7-6-9-28(13-14-29)32(33,34)35/h9,12,14-15,23,25H,3-8,10-11,13,16-22,24H2,1-2H3/b28-9+,29-14+
InChIKeyDSDRMAQKGRCLOR-ORXMXDGISA-N
XLogP6.87
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one?
The IUPAC name of 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one (CID 143235714) is 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one is CC(C)Oc1ccc2c(c1)CCN(C(=O)CCCCCCN1CCN(/C3=C/C/C(C(F)(F)F)=C\CCC3)CC1)C2.
What is the InChIKey of 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one?
The InChIKey is DSDRMAQKGRCLOR-ORXMXDGISA-N. The full InChI is InChI=1S/C32H46F3N3O2/c1-25(2)40-30-15-12-27-24-38(18-16-26(27)23-30)31(39)11-5-3-4-8-17-36-19-21-37(22-20-36)29-10-7-6-9-28(13-14-29)32(33,34)35/h9,12,14-15,23,25H,3-8,10-11,13,16-22,24H2,1-2H3/b28-9+,29-14+.
What are the key properties of 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one?
1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one has a molecular weight of 561.73 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 143235714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).