6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile

C19H17Cl2N3O3 — CID 25159709

IUPAC6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1
InChIInChI=1S/C19H17Cl2N3O3/c20-16-13-6-7-24(10-14(13)17(21)19(27)18(16)26)15(25)3-1-2-12-5-4-11(8-22)9-23-12/h4-5,9,26-27H,1-3,6-7,10H2
InChIKeyIBUMKRYCCHVGNV-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.58
Rot. Bonds4

About 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile

6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile (PubChem CID 25159709) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile
PubChem CID25159709
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1
InChIInChI=1S/C19H17Cl2N3O3/c20-16-13-6-7-24(10-14(13)17(21)19(27)18(16)26)15(25)3-1-2-12-5-4-11(8-22)9-23-12/h4-5,9,26-27H,1-3,6-7,10H2
InChIKeyIBUMKRYCCHVGNV-UHFFFAOYSA-N
XLogP3.58
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile (CID 25159709) is 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile is N#Cc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1.
What is the InChIKey of 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile?
The InChIKey is IBUMKRYCCHVGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c20-16-13-6-7-24(10-14(13)17(21)19(27)18(16)26)15(25)3-1-2-12-5-4-11(8-22)9-23-12/h4-5,9,26-27H,1-3,6-7,10H2.
What are the key properties of 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile?
6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile has a molecular weight of 406.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyridine-3-carbonitrile is sourced from PubChem (CID 25159709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).