1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C40H56N6O3Si — CID 140795073

IUPAC1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(CO[Si](C)(C)C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C40H56N6O3Si/c1-38(2,3)28-22-27(26-48-50(9,10)39(4,5)6)23-29(24-28)41-37(47)42-33-17-18-34(32-15-12-11-14-31(32)33)49-30-16-19-35-43-44-36(46(35)25-30)40(7)20-13-21-45(40)8/h11-12,14-16,19,22-25,33-34H,13,17-18,20-21,26H2,1-10H3,(H2,41,42,47)/t33-,34+,40-/m0/s1
InChIKeyFLCCZTNOGTZOGC-IHCZBCMISA-N
MW697.01 g/mol
LogP9.27
Rot. Bonds8

About 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 140795073) has the molecular formula C40H56N6O3Si and a molecular weight of 697.01 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID140795073
Molecular FormulaC40H56N6O3Si
Molecular Weight697.01 g/mol
Exact Mass696.42
IUPAC Name1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(CO[Si](C)(C)C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C40H56N6O3Si/c1-38(2,3)28-22-27(26-48-50(9,10)39(4,5)6)23-29(24-28)41-37(47)42-33-17-18-34(32-15-12-11-14-31(32)33)49-30-16-19-35-43-44-36(46(35)25-30)40(7)20-13-21-45(40)8/h11-12,14-16,19,22-25,33-34H,13,17-18,20-21,26H2,1-10H3,(H2,41,42,47)/t33-,34+,40-/m0/s1
InChIKeyFLCCZTNOGTZOGC-IHCZBCMISA-N
XLogP9.27
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.01
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 140795073) is 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(CO[Si](C)(C)C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is FLCCZTNOGTZOGC-IHCZBCMISA-N. The full InChI is InChI=1S/C40H56N6O3Si/c1-38(2,3)28-22-27(26-48-50(9,10)39(4,5)6)23-29(24-28)41-37(47)42-33-17-18-34(32-15-12-11-14-31(32)33)49-30-16-19-35-43-44-36(46(35)25-30)40(7)20-13-21-45(40)8/h11-12,14-16,19,22-25,33-34H,13,17-18,20-21,26H2,1-10H3,(H2,41,42,47)/t33-,34+,40-/m0/s1.
What are the key properties of 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 697.01 g/mol, XLogP of 9.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 140795073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).