2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C29H40N2O8Si — CID 75306792

IUPAC2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOC(=O)Nc1ccccc1C1C(C(=O)O)c2cc(OC)c(OC)cc2C(=O)N1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H40N2O8Si/c1-29(2,3)40(7,8)39-15-11-14-31-25(18-12-9-10-13-21(18)30-28(35)38-6)24(27(33)34)19-16-22(36-4)23(37-5)17-20(19)26(31)32/h9-10,12-13,16-17,24-25H,11,14-15H2,1-8H3,(H,30,35)(H,33,34)
InChIKeyFGXXTORDNXIQCK-UHFFFAOYSA-N
MW572.73 g/mol
LogP5.66
Rot. Bonds10

About 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 75306792) has the molecular formula C29H40N2O8Si and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID75306792
Molecular FormulaC29H40N2O8Si
Molecular Weight572.73 g/mol
Exact Mass572.26
IUPAC Name2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOC(=O)Nc1ccccc1C1C(C(=O)O)c2cc(OC)c(OC)cc2C(=O)N1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H40N2O8Si/c1-29(2,3)40(7,8)39-15-11-14-31-25(18-12-9-10-13-21(18)30-28(35)38-6)24(27(33)34)19-16-22(36-4)23(37-5)17-20(19)26(31)32/h9-10,12-13,16-17,24-25H,11,14-15H2,1-8H3,(H,30,35)(H,33,34)
InChIKeyFGXXTORDNXIQCK-UHFFFAOYSA-N
XLogP5.66
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 75306792) is 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COC(=O)Nc1ccccc1C1C(C(=O)O)c2cc(OC)c(OC)cc2C(=O)N1CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is FGXXTORDNXIQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O8Si/c1-29(2,3)40(7,8)39-15-11-14-31-25(18-12-9-10-13-21(18)30-28(35)38-6)24(27(33)34)19-16-22(36-4)23(37-5)17-20(19)26(31)32/h9-10,12-13,16-17,24-25H,11,14-15H2,1-8H3,(H,30,35)(H,33,34).
What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 572.73 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 75306792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).