(E)-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 42629727

IUPAC(E)-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
SMILESO=C(/C=C/c1ccc(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/b7-5+
InChIKeyCFWWDZSBDPEZII-FNORWQNLSA-N
MW516.35 g/mol
LogP5.41
Rot. Bonds3

About (E)-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

(E)-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 42629727) has the molecular formula C23H22Cl2F3N3O3 and a molecular weight of 516.35 g/mol. Its IUPAC name is (E)-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 Name(E)-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 CID42629727
Molecular FormulaC23H22Cl2F3N3O3
Molecular Weight516.35 g/mol
Exact Mass515.10
IUPAC Name(E)-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
SMILESO=C(/C=C/c1ccc(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/b7-5+
InChIKeyCFWWDZSBDPEZII-FNORWQNLSA-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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Related Compounds

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
3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 154034463
2-piperidin-1-yl-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 11482301
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-pyridinyl)prop-2-en-1-one
CID 59526484
3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68786202
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one
CID 59526487
(E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87571993
(Z)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 59526492
(Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one
CID 68511800
(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 59598130
(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)prop-2-en-1-one
CID 59526486
2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877717

Frequently Asked Questions

What is the IUPAC name of (E)-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 (E)-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 42629727) is (E)-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 (E)-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 (E)-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=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of (E)-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-FNORWQNLSA-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/b7-5+.
What are the key properties of (E)-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?
(E)-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 (E)-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 42629727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).