1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

C23H22Cl2F3N3O3 — CID 68511816

IUPAC1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)nc1N1CCCCC1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C23H22Cl2F3N3O3/c24-18-14-8-11-31(12-15(14)19(25)21(34)20(18)33)17(32)7-5-13-4-6-16(23(26,27)28)29-22(13)30-9-2-1-3-10-30/h4-7,33-34H,1-3,8-12H2
InChIKeyCFWWDZSBDPEZII-UHFFFAOYSA-N
MW516.35 g/mol
LogP5.41
Rot. Bonds3

About 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one (PubChem CID 68511816) has the molecular formula C23H22Cl2F3N3O3 and a molecular weight of 516.35 g/mol. Its IUPAC name is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
PubChem CID68511816
Molecular FormulaC23H22Cl2F3N3O3
Molecular Weight516.35 g/mol
Exact Mass515.10
IUPAC Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)nc1N1CCCCC1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C23H22Cl2F3N3O3/c24-18-14-8-11-31(12-15(14)19(25)21(34)20(18)33)17(32)7-5-13-4-6-16(23(26,27)28)29-22(13)30-9-2-1-3-10-30/h4-7,33-34H,1-3,8-12H2
InChIKeyCFWWDZSBDPEZII-UHFFFAOYSA-N
XLogP5.41
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.35
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one (CID 68511816) is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one is O=C(C=Cc1ccc(C(F)(F)F)nc1N1CCCCC1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is CFWWDZSBDPEZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O3/c24-18-14-8-11-31(12-15(14)19(25)21(34)20(18)33)17(32)7-5-13-4-6-16(23(26,27)28)29-22(13)30-9-2-1-3-10-30/h4-7,33-34H,1-3,8-12H2.
What are the key properties of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 516.35 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 68511816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).