6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile

C22H23N5O3 — CID 139513015

IUPAC6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CN2C(=O)CN(CC(O)CN3CCc4ccccc4C3)C2=O)nc1
InChIInChI=1S/C22H23N5O3/c23-9-16-5-6-19(24-10-16)12-27-21(29)15-26(22(27)30)14-20(28)13-25-8-7-17-3-1-2-4-18(17)11-25/h1-6,10,20,28H,7-8,11-15H2
InChIKeyMNNIICYLHKSQQI-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.14
Rot. Bonds6

About 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile

6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 139513015) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID139513015
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CN2C(=O)CN(CC(O)CN3CCc4ccccc4C3)C2=O)nc1
InChIInChI=1S/C22H23N5O3/c23-9-16-5-6-19(24-10-16)12-27-21(29)15-26(22(27)30)14-20(28)13-25-8-7-17-3-1-2-4-18(17)11-25/h1-6,10,20,28H,7-8,11-15H2
InChIKeyMNNIICYLHKSQQI-UHFFFAOYSA-N
XLogP1.14
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile (CID 139513015) is 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(CN2C(=O)CN(CC(O)CN3CCc4ccccc4C3)C2=O)nc1.
What is the InChIKey of 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is MNNIICYLHKSQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c23-9-16-5-6-19(24-10-16)12-27-21(29)15-26(22(27)30)14-20(28)13-25-8-7-17-3-1-2-4-18(17)11-25/h1-6,10,20,28H,7-8,11-15H2.
What are the key properties of 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile?
6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 405.46 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,5-dioxoimidazolidin-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139513015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).