6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

C32H37F3N4O3 — CID 139353363

IUPAC6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESC/C=C(\C(OCc1ccc2c(c1C(F)(F)F)CCN(C1CCOCC1)C2)=C(C)C)c1cccc(-n2nccc2OC)n1
InChIInChI=1S/C32H37F3N4O3/c1-5-25(27-7-6-8-28(37-27)39-29(40-4)11-15-36-39)31(21(2)3)42-20-23-10-9-22-19-38(24-13-17-41-18-14-24)16-12-26(22)30(23)32(33,34)35/h5-11,15,24H,12-14,16-20H2,1-4H3/b25-5-
InChIKeyCQONAFPFMIRKLZ-FISMNSNESA-N
MW582.67 g/mol
LogP6.75
Rot. Bonds8

About 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 139353363) has the molecular formula C32H37F3N4O3 and a molecular weight of 582.67 g/mol. Its IUPAC name is 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID139353363
Molecular FormulaC32H37F3N4O3
Molecular Weight582.67 g/mol
Exact Mass582.28
IUPAC Name6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESC/C=C(\C(OCc1ccc2c(c1C(F)(F)F)CCN(C1CCOCC1)C2)=C(C)C)c1cccc(-n2nccc2OC)n1
InChIInChI=1S/C32H37F3N4O3/c1-5-25(27-7-6-8-28(37-27)39-29(40-4)11-15-36-39)31(21(2)3)42-20-23-10-9-22-19-38(24-13-17-41-18-14-24)16-12-26(22)30(23)32(33,34)35/h5-11,15,24H,12-14,16-20H2,1-4H3/b25-5-
InChIKeyCQONAFPFMIRKLZ-FISMNSNESA-N
XLogP6.75
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (CID 139353363) is 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is C/C=C(\C(OCc1ccc2c(c1C(F)(F)F)CCN(C1CCOCC1)C2)=C(C)C)c1cccc(-n2nccc2OC)n1.
What is the InChIKey of 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CQONAFPFMIRKLZ-FISMNSNESA-N. The full InChI is InChI=1S/C32H37F3N4O3/c1-5-25(27-7-6-8-28(37-27)39-29(40-4)11-15-36-39)31(21(2)3)42-20-23-10-9-22-19-38(24-13-17-41-18-14-24)16-12-26(22)30(23)32(33,34)35/h5-11,15,24H,12-14,16-20H2,1-4H3/b25-5-.
What are the key properties of 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 582.67 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4Z)-4-[6-(5-methoxypyrazol-1-yl)-2-pyridinyl]-2-methylhexa-2,4-dien-3-yl]oxymethyl]-2-(oxan-4-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139353363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).