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

C33H46N6O5Si — CID 23957587

IUPAC3-[(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
SMILESCO[C@@H]1c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc2O[C@H](C(CCn2cc(CCO)nn2)[Si](C)(C)O)[C@H]1C
InChIInChI=1S/C33H46N6O5Si/c1-23-30(43-2)27-20-26(38-22-39(25-8-6-5-7-9-25)33(32(38)41)14-16-34-17-15-33)10-11-28(27)44-31(23)29(45(3,4)42)12-18-37-21-24(13-19-40)35-36-37/h5-11,20-21,23,29-31,34,40,42H,12-19,22H2,1-4H3/t23-,29?,30-,31-/m0/s1
InChIKeyFZMSYQOOHBDVTH-KSYJAZCQSA-N
MW634.85 g/mol
LogP3.49
Rot. Bonds10

About 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

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 (PubChem CID 23957587) has the molecular formula C33H46N6O5Si and a molecular weight of 634.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID23957587
Molecular FormulaC33H46N6O5Si
Molecular Weight634.85 g/mol
Exact Mass634.33
IUPAC Name3-[(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
SMILESCO[C@@H]1c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc2O[C@H](C(CCn2cc(CCO)nn2)[Si](C)(C)O)[C@H]1C
InChIInChI=1S/C33H46N6O5Si/c1-23-30(43-2)27-20-26(38-22-39(25-8-6-5-7-9-25)33(32(38)41)14-16-34-17-15-33)10-11-28(27)44-31(23)29(45(3,4)42)12-18-37-21-24(13-19-40)35-36-37/h5-11,20-21,23,29-31,34,40,42H,12-19,22H2,1-4H3/t23-,29?,30-,31-/m0/s1
InChIKeyFZMSYQOOHBDVTH-KSYJAZCQSA-N
XLogP3.49
TPSA125.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.85
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc2O[C@H](C(CCn2cc(CCO)nn2)[Si](C)(C)O)[C@H]1C.
What is the InChIKey of 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?
The InChIKey is FZMSYQOOHBDVTH-KSYJAZCQSA-N. The full InChI is InChI=1S/C33H46N6O5Si/c1-23-30(43-2)27-20-26(38-22-39(25-8-6-5-7-9-25)33(32(38)41)14-16-34-17-15-33)10-11-28(27)44-31(23)29(45(3,4)42)12-18-37-21-24(13-19-40)35-36-37/h5-11,20-21,23,29-31,34,40,42H,12-19,22H2,1-4H3/t23-,29?,30-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 634.85 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23957587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).