1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one

C34H48N4O5Si — CID 23788496

IUPAC1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one
SMILESCOc1ccc([Si](C)(C)C(CCn2cc(CCO)nn2)[C@H]2Oc3ccc(N4CCCCCCC4=O)cc3[C@@H](OC)[C@@H]2C)cc1
InChIInChI=1S/C34H48N4O5Si/c1-24-33(42-3)29-22-26(38-19-9-7-6-8-10-32(38)40)11-16-30(29)43-34(24)31(17-20-37-23-25(18-21-39)35-36-37)44(4,5)28-14-12-27(41-2)13-15-28/h11-16,22-24,31,33-34,39H,6-10,17-21H2,1-5H3/t24-,31?,33-,34-/m0/s1
InChIKeyWXXDBVMSIOUKKX-CVSCVEIHSA-N
MW620.87 g/mol
LogP5.28
Rot. Bonds11

About 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one

1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one (PubChem CID 23788496) has the molecular formula C34H48N4O5Si and a molecular weight of 620.87 g/mol. Its IUPAC name is 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one.

Molecular Properties

Compound Name1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one
PubChem CID23788496
Molecular FormulaC34H48N4O5Si
Molecular Weight620.87 g/mol
Exact Mass620.34
IUPAC Name1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one
SMILESCOc1ccc([Si](C)(C)C(CCn2cc(CCO)nn2)[C@H]2Oc3ccc(N4CCCCCCC4=O)cc3[C@@H](OC)[C@@H]2C)cc1
InChIInChI=1S/C34H48N4O5Si/c1-24-33(42-3)29-22-26(38-19-9-7-6-8-10-32(38)40)11-16-30(29)43-34(24)31(17-20-37-23-25(18-21-39)35-36-37)44(4,5)28-14-12-27(41-2)13-15-28/h11-16,22-24,31,33-34,39H,6-10,17-21H2,1-5H3/t24-,31?,33-,34-/m0/s1
InChIKeyWXXDBVMSIOUKKX-CVSCVEIHSA-N
XLogP5.28
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,3S,4S)-2-[3-hydroxy-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,3-oxazolidin-2-one
CID 23901750
1-[(2S,3S,4S)-2-[3-hydroxy-1-[hydroxy(dimethyl)silyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one
CID 23901758
1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one
CID 23957578
1-[(2R,3R,4R)-2-[3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[cd]indol-2-one
CID 23901736
2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one
CID 23985424
3-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23957587
N-[(2S,3S,4S)-2-[3-hydroxy-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-4-methoxybenzamide
CID 23788485
(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23956996
(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23758889
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23956302
1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one
CID 23985509
2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one
CID 23759493

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one?
The IUPAC name of 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one (CID 23788496) is 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one.
What is the SMILES notation for 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one?
The canonical SMILES for 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one is COc1ccc([Si](C)(C)C(CCn2cc(CCO)nn2)[C@H]2Oc3ccc(N4CCCCCCC4=O)cc3[C@@H](OC)[C@@H]2C)cc1.
What is the InChIKey of 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one?
The InChIKey is WXXDBVMSIOUKKX-CVSCVEIHSA-N. The full InChI is InChI=1S/C34H48N4O5Si/c1-24-33(42-3)29-22-26(38-19-9-7-6-8-10-32(38)40)11-16-30(29)43-34(24)31(17-20-37-23-25(18-21-39)35-36-37)44(4,5)28-14-12-27(41-2)13-15-28/h11-16,22-24,31,33-34,39H,6-10,17-21H2,1-5H3/t24-,31?,33-,34-/m0/s1.
What are the key properties of 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one?
1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one has a molecular weight of 620.87 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S)-2-[3-[4-(2-hydroxyethyl)triazol-1-yl]-1-[(4-methoxyphenyl)-dimethylsilyl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azocan-2-one is sourced from PubChem (CID 23788496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).