2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one

C36H43N3O6Si — CID 23873888

IUPAC2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one
SMILESCO[C@H]1c2cc(N3N=C(c4ccccc4)CCC3=O)ccc2O[C@@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)O)[C@@H]1C
InChIInChI=1S/C36H43N3O6Si/c1-23-35(44-2)29-19-27(39-33(41)17-15-30(37-39)24-10-6-5-7-11-24)14-16-31(29)45-36(23)32(46(3,4)43)20-34(42)38-21-26-13-9-8-12-25(26)18-28(38)22-40/h5-14,16,19,23,28,32,35-36,40,43H,15,17-18,20-22H2,1-4H3/t23-,28+,32?,35-,36-/m1/s1
InChIKeySPABKDNNQISEKE-AVASMPNRSA-N
MW641.84 g/mol
LogP5.21
Rot. Bonds8

About 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one

2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one (PubChem CID 23873888) has the molecular formula C36H43N3O6Si and a molecular weight of 641.84 g/mol. Its IUPAC name is 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one
PubChem CID23873888
Molecular FormulaC36H43N3O6Si
Molecular Weight641.84 g/mol
Exact Mass641.29
IUPAC Name2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one
SMILESCO[C@H]1c2cc(N3N=C(c4ccccc4)CCC3=O)ccc2O[C@@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)O)[C@@H]1C
InChIInChI=1S/C36H43N3O6Si/c1-23-35(44-2)29-19-27(39-33(41)17-15-30(37-39)24-10-6-5-7-11-24)14-16-31(29)45-36(23)32(46(3,4)43)20-34(42)38-21-26-13-9-8-12-25(26)18-28(38)22-40/h5-14,16,19,23,28,32,35-36,40,43H,15,17-18,20-22H2,1-4H3/t23-,28+,32?,35-,36-/m1/s1
InChIKeySPABKDNNQISEKE-AVASMPNRSA-N
XLogP5.21
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one (CID 23873888) is 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one is CO[C@H]1c2cc(N3N=C(c4ccccc4)CCC3=O)ccc2O[C@@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)O)[C@@H]1C.
What is the InChIKey of 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one?
The InChIKey is SPABKDNNQISEKE-AVASMPNRSA-N. The full InChI is InChI=1S/C36H43N3O6Si/c1-23-35(44-2)29-19-27(39-33(41)17-15-30(37-39)24-10-6-5-7-11-24)14-16-31(29)45-36(23)32(46(3,4)43)20-34(42)38-21-26-13-9-8-12-25(26)18-28(38)22-40/h5-14,16,19,23,28,32,35-36,40,43H,15,17-18,20-22H2,1-4H3/t23-,28+,32?,35-,36-/m1/s1.
What are the key properties of 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one?
2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one has a molecular weight of 641.84 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R)-2-[1-[hydroxy(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-6-phenyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 23873888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).