tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate

C34H50N2O7Si — CID 90123445

IUPACtert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate
SMILESCCCCC(C(O)c1ccc(C(=O)OC(C)(C)C)cc1C(=O)N1Cc2ccccc2CC1CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C34H50N2O7Si/c1-10-11-16-29(36(40)41)30(37)27-18-17-24(32(39)43-33(2,3)4)20-28(27)31(38)35-21-25-15-13-12-14-23(25)19-26(35)22-42-44(8,9)34(5,6)7/h12-15,17-18,20,26,29-30,37H,10-11,16,19,21-22H2,1-9H3
InChIKeyXJHZVGVVAZEVCW-UHFFFAOYSA-N
MW626.87 g/mol
LogP7.10
Rot. Bonds11

About tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate

tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate (PubChem CID 90123445) has the molecular formula C34H50N2O7Si and a molecular weight of 626.87 g/mol. Its IUPAC name is tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate
PubChem CID90123445
Molecular FormulaC34H50N2O7Si
Molecular Weight626.87 g/mol
Exact Mass626.34
IUPAC Nametert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate
SMILESCCCCC(C(O)c1ccc(C(=O)OC(C)(C)C)cc1C(=O)N1Cc2ccccc2CC1CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C34H50N2O7Si/c1-10-11-16-29(36(40)41)30(37)27-18-17-24(32(39)43-33(2,3)4)20-28(27)31(38)35-21-25-15-13-12-14-23(25)19-26(35)22-42-44(8,9)34(5,6)7/h12-15,17-18,20,26,29-30,37H,10-11,16,19,21-22H2,1-9H3
InChIKeyXJHZVGVVAZEVCW-UHFFFAOYSA-N
XLogP7.10
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.87
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate?
The IUPAC name of tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate (CID 90123445) is tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate.
What is the SMILES notation for tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate?
The canonical SMILES for tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate is CCCCC(C(O)c1ccc(C(=O)OC(C)(C)C)cc1C(=O)N1Cc2ccccc2CC1CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate?
The InChIKey is XJHZVGVVAZEVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O7Si/c1-10-11-16-29(36(40)41)30(37)27-18-17-24(32(39)43-33(2,3)4)20-28(27)31(38)35-21-25-15-13-12-14-23(25)19-26(35)22-42-44(8,9)34(5,6)7/h12-15,17-18,20,26,29-30,37H,10-11,16,19,21-22H2,1-9H3.
What are the key properties of tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate?
tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate has a molecular weight of 626.87 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate is sourced from PubChem (CID 90123445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).