1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one

C30H40N4O4Si — CID 23817461

IUPAC1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one
SMILESC[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@H]1CCc1cccc(N2C(=O)CCc3ccccc32)c1
InChIInChI=1S/C30H40N4O4Si/c1-21-27(38-28(30(21)39(2,3)37)15-17-33-20-24(16-18-35)31-32-33)13-11-22-7-6-9-25(19-22)34-26-10-5-4-8-23(26)12-14-29(34)36/h4-10,19-21,27-28,30,35,37H,11-18H2,1-3H3/t21-,27+,28-,30+/m0/s1
InChIKeyZGBCCZRHSQLIAI-WMVTVRAXSA-N
MW548.76 g/mol
LogP4.42
Rot. Bonds10

About 1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one

1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one (PubChem CID 23817461) has the molecular formula C30H40N4O4Si and a molecular weight of 548.76 g/mol. Its IUPAC name is 1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one
PubChem CID23817461
Molecular FormulaC30H40N4O4Si
Molecular Weight548.76 g/mol
Exact Mass548.28
IUPAC Name1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one
SMILESC[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@H]1CCc1cccc(N2C(=O)CCc3ccccc32)c1
InChIInChI=1S/C30H40N4O4Si/c1-21-27(38-28(30(21)39(2,3)37)15-17-33-20-24(16-18-35)31-32-33)13-11-22-7-6-9-25(19-22)34-26-10-5-4-8-23(26)12-14-29(34)36/h4-10,19-21,27-28,30,35,37H,11-18H2,1-3H3/t21-,27+,28-,30+/m0/s1
InChIKeyZGBCCZRHSQLIAI-WMVTVRAXSA-N
XLogP4.42
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one (CID 23817461) is 1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@H]1CCc1cccc(N2C(=O)CCc3ccccc32)c1.
What is the InChIKey of 1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one?
The InChIKey is ZGBCCZRHSQLIAI-WMVTVRAXSA-N. The full InChI is InChI=1S/C30H40N4O4Si/c1-21-27(38-28(30(21)39(2,3)37)15-17-33-20-24(16-18-35)31-32-33)13-11-22-7-6-9-25(19-22)34-26-10-5-4-8-23(26)12-14-29(34)36/h4-10,19-21,27-28,30,35,37H,11-18H2,1-3H3/t21-,27+,28-,30+/m0/s1.
What are the key properties of 1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one?
1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one has a molecular weight of 548.76 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23817461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).