(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione

C23H25N3O4 — CID 8821871

IUPAC(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/CCCOC[C@H]2CCCO2)C(=O)N1c1ccccn1
InChIInChI=1S/C23H25N3O4/c27-22-19-9-2-1-8-18(19)20(23(28)26(22)21-10-3-4-12-25-21)15-24-11-6-13-29-16-17-7-5-14-30-17/h1-4,8-10,12,15,17,20H,5-7,11,13-14,16H2/b24-15+/t17-,20-/m1/s1
InChIKeyVBVVOFZIMAXEBY-IWCASUAPSA-N
MW407.47 g/mol
LogP3.01
Rot. Bonds8

About (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione

(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione (PubChem CID 8821871) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
PubChem CID8821871
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/CCCOC[C@H]2CCCO2)C(=O)N1c1ccccn1
InChIInChI=1S/C23H25N3O4/c27-22-19-9-2-1-8-18(19)20(23(28)26(22)21-10-3-4-12-25-21)15-24-11-6-13-29-16-17-7-5-14-30-17/h1-4,8-10,12,15,17,20H,5-7,11,13-14,16H2/b24-15+/t17-,20-/m1/s1
InChIKeyVBVVOFZIMAXEBY-IWCASUAPSA-N
XLogP3.01
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219669
2-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]isoindole-1,3-dione
CID 41444589
2-(oxolan-2-ylmethoxy)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 136531026
2-[3-cyclopropyl-5-(oxolan-2-ylmethoxymethyl)-1,2,4-triazol-1-yl]pyridine
CID 50961433
methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
CID 9312226
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
1-(oxolan-2-ylmethyl)-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]urea
CID 91812788
(3R)-3-methoxy-2-[[(2S)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 41121461
N-[3-(oxolan-2-ylmethoxy)propyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 79079663
2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312174
(4R)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557786
N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione (CID 8821871) is (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione is O=C1c2ccccc2[C@@H](/C=N/CCCOC[C@H]2CCCO2)C(=O)N1c1ccccn1.
What is the InChIKey of (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
The InChIKey is VBVVOFZIMAXEBY-IWCASUAPSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-22-19-9-2-1-8-18(19)20(23(28)26(22)21-10-3-4-12-25-21)15-24-11-6-13-29-16-17-7-5-14-30-17/h1-4,8-10,12,15,17,20H,5-7,11,13-14,16H2/b24-15+/t17-,20-/m1/s1.
What are the key properties of (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione has a molecular weight of 407.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 8821871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).