3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C46H56N4O6Si — CID 23817322

IUPAC3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc([Si](C)(C)C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[C@@H]2Oc3ccc(N4CN(c5ccccc5)C5(CCNCC5)C4=O)cc3[C@H](OC)[C@H]2C)cc1
InChIInChI=1S/C46H56N4O6Si/c1-31-43(55-3)39-26-35(49-30-50(34-13-7-6-8-14-34)46(45(49)53)21-23-47-24-22-46)15-20-40(39)56-44(31)41(57(4,5)38-18-16-37(54-2)17-19-38)27-42(52)48-28-33-12-10-9-11-32(33)25-36(48)29-51/h6-20,26,31,36,41,43-44,47,51H,21-25,27-30H2,1-5H3/t31-,36+,41?,43-,44-/m1/s1
InChIKeyJMBVRVCOGZPFDQ-FOBUNZFZSA-N
MW789.06 g/mol
LogP6.03
Rot. Bonds10

About 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 23817322) has the molecular formula C46H56N4O6Si and a molecular weight of 789.06 g/mol. Its IUPAC name is 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID23817322
Molecular FormulaC46H56N4O6Si
Molecular Weight789.06 g/mol
Exact Mass788.40
IUPAC Name3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc([Si](C)(C)C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[C@@H]2Oc3ccc(N4CN(c5ccccc5)C5(CCNCC5)C4=O)cc3[C@H](OC)[C@H]2C)cc1
InChIInChI=1S/C46H56N4O6Si/c1-31-43(55-3)39-26-35(49-30-50(34-13-7-6-8-14-34)46(45(49)53)21-23-47-24-22-46)15-20-40(39)56-44(31)41(57(4,5)38-18-16-37(54-2)17-19-38)27-42(52)48-28-33-12-10-9-11-32(33)25-36(48)29-51/h6-20,26,31,36,41,43-44,47,51H,21-25,27-30H2,1-5H3/t31-,36+,41?,43-,44-/m1/s1
InChIKeyJMBVRVCOGZPFDQ-FOBUNZFZSA-N
XLogP6.03
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.06
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 23817322) is 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc([Si](C)(C)C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[C@@H]2Oc3ccc(N4CN(c5ccccc5)C5(CCNCC5)C4=O)cc3[C@H](OC)[C@H]2C)cc1.
What is the InChIKey of 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is JMBVRVCOGZPFDQ-FOBUNZFZSA-N. The full InChI is InChI=1S/C46H56N4O6Si/c1-31-43(55-3)39-26-35(49-30-50(34-13-7-6-8-14-34)46(45(49)53)21-23-47-24-22-46)15-20-40(39)56-44(31)41(57(4,5)38-18-16-37(54-2)17-19-38)27-42(52)48-28-33-12-10-9-11-32(33)25-36(48)29-51/h6-20,26,31,36,41,43-44,47,51H,21-25,27-30H2,1-5H3/t31-,36+,41?,43-,44-/m1/s1.
What are the key properties of 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 789.06 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R)-2-[3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 23817322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).