5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one

C25H32N6O3 — CID 143667510

IUPAC5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
SMILESO=C(C/N=C1\NC(=O)N(CCCn2ccnc2)C1C1CCC=CO1)N1CCC2=C(C=CCC2)C1
InChIInChI=1S/C25H32N6O3/c32-22(30-13-9-19-6-1-2-7-20(19)17-30)16-27-24-23(21-8-3-4-15-34-21)31(25(33)28-24)12-5-11-29-14-10-26-18-29/h2,4,7,10,14-15,18,21,23H,1,3,5-6,8-9,11-13,16-17H2,(H,27,28,33)
InChIKeyNSKYRAWQIIYPJT-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.64
Rot. Bonds7

About 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one

5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one (PubChem CID 143667510) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
PubChem CID143667510
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
SMILESO=C(C/N=C1\NC(=O)N(CCCn2ccnc2)C1C1CCC=CO1)N1CCC2=C(C=CCC2)C1
InChIInChI=1S/C25H32N6O3/c32-22(30-13-9-19-6-1-2-7-20(19)17-30)16-27-24-23(21-8-3-4-15-34-21)31(25(33)28-24)12-5-11-29-14-10-26-18-29/h2,4,7,10,14-15,18,21,23H,1,3,5-6,8-9,11-13,16-17H2,(H,27,28,33)
InChIKeyNSKYRAWQIIYPJT-UHFFFAOYSA-N
XLogP2.64
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
CID 143667509
5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-methyliminoimidazolidin-2-one
CID 135871050
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
CID 135922898
5-(3,4-dihydro-2H-pyran-2-yl)-4-ethyl-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 123906892
2-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-3-pentyl-2H-pyrrol-5-one
CID 143667440
7-[(2S)-3,4-dihydro-2H-pyran-2-yl]-6-(3-imidazol-1-ylpropyl)-5,5-dimethyl-7H-imidazo[5,1-e]tetrazole
CID 70883568
1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-2-carboxylic acid
CID 62873840
1-(3-imidazol-1-ylpropyl)-3-methylpiperazine-2,5-dione
CID 64881186
(2R,3S)-1-(3-imidazol-1-ylpropyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 95311627
7-imidazol-1-yl-1-morpholin-4-ylheptan-1-one
CID 54259833
5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
CID 136600135
3-cyclopropyl-1-(3-imidazol-1-ylpropyl)-3-methylpiperazine-2,5-dione
CID 64880578

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one?
The IUPAC name of 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one (CID 143667510) is 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one.
What is the SMILES notation for 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one?
The canonical SMILES for 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one is O=C(C/N=C1\NC(=O)N(CCCn2ccnc2)C1C1CCC=CO1)N1CCC2=C(C=CCC2)C1.
What is the InChIKey of 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one?
The InChIKey is NSKYRAWQIIYPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c32-22(30-13-9-19-6-1-2-7-20(19)17-30)16-27-24-23(21-8-3-4-15-34-21)31(25(33)28-24)12-5-11-29-14-10-26-18-29/h2,4,7,10,14-15,18,21,23H,1,3,5-6,8-9,11-13,16-17H2,(H,27,28,33).
What are the key properties of 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one?
5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one has a molecular weight of 464.57 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one is sourced from PubChem (CID 143667510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).