tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C35H42F3N5O5Si — CID 59394706

IUPACtert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(CO[Si](C)(C)C(C)(C)C)cc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C35H42F3N5O5Si/c1-33(2,3)48-32(45)42-13-12-27-28(19-42)39-21-40-30(27)47-26-9-10-29-23(17-26)11-14-43(29)31(44)41-25-16-22(15-24(18-25)35(36,37)38)20-46-49(7,8)34(4,5)6/h9-11,14-18,21H,12-13,19-20H2,1-8H3,(H,41,44)
InChIKeyFKUZSWGZQTXKOT-UHFFFAOYSA-N
MW697.83 g/mol
LogP9.14
Rot. Bonds6

About tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59394706) has the molecular formula C35H42F3N5O5Si and a molecular weight of 697.83 g/mol. Its IUPAC name is tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59394706
Molecular FormulaC35H42F3N5O5Si
Molecular Weight697.83 g/mol
Exact Mass697.29
IUPAC Nametert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(CO[Si](C)(C)C(C)(C)C)cc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C35H42F3N5O5Si/c1-33(2,3)48-32(45)42-13-12-27-28(19-42)39-21-40-30(27)47-26-9-10-29-23(17-26)11-14-43(29)31(44)41-25-16-22(15-24(18-25)35(36,37)38)20-46-49(7,8)34(4,5)6/h9-11,14-18,21H,12-13,19-20H2,1-8H3,(H,41,44)
InChIKeyFKUZSWGZQTXKOT-UHFFFAOYSA-N
XLogP9.14
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.83
LogP ≤ 59.14
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

tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-5,6,7,8-tetrahydro-1,6-naphthyridine-7-carboxylate
CID 67538122
4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 152769281
N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
CID 59394545
5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394425
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
CID 129045025
5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394590
4-[1-[(5-cyclopropyl-1,2-oxazol-3-yl)carbamoyl]indol-5-yl]oxy-N-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 129045028
5-[(6-acetyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)oxy]-N-(5-cyclopropyl-1,2-oxazol-3-yl)indole-1-carboxamide
CID 59394015
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[(7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
CID 59394742
N-(1,5-dimethyl-2H-pyridin-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 129045344
5-[[(6S)-7-(2-aminoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
CID 59394450
5-[[6-(2-amino-2-oxoethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-(5-tert-butyl-1,2-oxazol-3-yl)indole-1-carboxamide
CID 59394705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59394706) is tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(CO[Si](C)(C)C(C)(C)C)cc(C(F)(F)F)c3)c2)C1.
What is the InChIKey of tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is FKUZSWGZQTXKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O5Si/c1-33(2,3)48-32(45)42-13-12-27-28(19-42)39-21-40-30(27)47-26-9-10-29-23(17-26)11-14-43(29)31(44)41-25-16-22(15-24(18-25)35(36,37)38)20-46-49(7,8)34(4,5)6/h9-11,14-18,21H,12-13,19-20H2,1-8H3,(H,41,44).
What are the key properties of tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 697.83 g/mol, XLogP of 9.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59394706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).