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

C44H46N4O5Si — CID 23901736

IUPAC1-[(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
SMILESCOc1ccc([Si](C)(C)C(CCn2cc(C(CO)c3ccccc3)nn2)[C@@H]2Oc3ccc(N4C(=O)c5cccc6cccc4c56)cc3[C@H](OC)[C@H]2C)cc1
InChIInChI=1S/C44H46N4O5Si/c1-28-42(52-3)35-25-31(48-38-16-10-14-30-13-9-15-34(41(30)38)44(48)50)17-22-39(35)53-43(28)40(54(4,5)33-20-18-32(51-2)19-21-33)23-24-47-26-37(45-46-47)36(27-49)29-11-7-6-8-12-29/h6-22,25-26,28,36,40,42-43,49H,23-24,27H2,1-5H3/t28-,36?,40?,42-,43-/m1/s1
InChIKeyWOSOVVNWAMSEIV-IAXMZHITSA-N
MW738.96 g/mol
LogP8.02
Rot. Bonds12

About 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

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 (PubChem CID 23901736) has the molecular formula C44H46N4O5Si and a molecular weight of 738.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID23901736
Molecular FormulaC44H46N4O5Si
Molecular Weight738.96 g/mol
Exact Mass738.32
IUPAC Name1-[(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
SMILESCOc1ccc([Si](C)(C)C(CCn2cc(C(CO)c3ccccc3)nn2)[C@@H]2Oc3ccc(N4C(=O)c5cccc6cccc4c56)cc3[C@H](OC)[C@H]2C)cc1
InChIInChI=1S/C44H46N4O5Si/c1-28-42(52-3)35-25-31(48-38-16-10-14-30-13-9-15-34(41(30)38)44(48)50)17-22-39(35)53-43(28)40(54(4,5)33-20-18-32(51-2)19-21-33)23-24-47-26-37(45-46-47)36(27-49)29-11-7-6-8-12-29/h6-22,25-26,28,36,40,42-43,49H,23-24,27H2,1-5H3/t28-,36?,40?,42-,43-/m1/s1
InChIKeyWOSOVVNWAMSEIV-IAXMZHITSA-N
XLogP8.02
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([Si](C)(C)C(CCn2cc(C(CO)c3ccccc3)nn2)[C@@H]2Oc3ccc(N4C(=O)c5cccc6cccc4c56)cc3[C@H](OC)[C@H]2C)cc1.
What is the InChIKey of 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?
The InChIKey is WOSOVVNWAMSEIV-IAXMZHITSA-N. The full InChI is InChI=1S/C44H46N4O5Si/c1-28-42(52-3)35-25-31(48-38-16-10-14-30-13-9-15-34(41(30)38)44(48)50)17-22-39(35)53-43(28)40(54(4,5)33-20-18-32(51-2)19-21-33)23-24-47-26-37(45-46-47)36(27-49)29-11-7-6-8-12-29/h6-22,25-26,28,36,40,42-43,49H,23-24,27H2,1-5H3/t28-,36?,40?,42-,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 738.96 g/mol, XLogP of 8.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23901736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).