[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone

C24H32N2O6Si — CID 140882285

IUPAC[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1O
InChIInChI=1S/C24H32N2O6Si/c1-24(2,3)33(5,6)32-15-18-11-16-9-7-8-10-17(16)14-25(18)23(28)19-12-22(31-4)21(27)13-20(19)26(29)30/h7-10,12-13,18,27H,11,14-15H2,1-6H3/t18-/m0/s1
InChIKeyCVGZCFIRAQQOOT-SFHVURJKSA-N
MW472.61 g/mol
LogP4.90
Rot. Bonds6

About [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone

[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone (PubChem CID 140882285) has the molecular formula C24H32N2O6Si and a molecular weight of 472.61 g/mol. Its IUPAC name is [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
PubChem CID140882285
Molecular FormulaC24H32N2O6Si
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1O
InChIInChI=1S/C24H32N2O6Si/c1-24(2,3)33(5,6)32-15-18-11-16-9-7-8-10-17(16)14-25(18)23(28)19-12-22(31-4)21(27)13-20(19)26(29)30/h7-10,12-13,18,27H,11,14-15H2,1-6H3/t18-/m0/s1
InChIKeyCVGZCFIRAQQOOT-SFHVURJKSA-N
XLogP4.90
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one
CID 157243365
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
CID 151443096
[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone;[4-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 158105534
[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 90132571
tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate
CID 90123445
2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde
CID 87506469
ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10521786
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
(2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl]methanone;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 164970418
[(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 156673663
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone
CID 165029401

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone (CID 140882285) is [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2Cc3ccccc3C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1O.
What is the InChIKey of [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone?
The InChIKey is CVGZCFIRAQQOOT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N2O6Si/c1-24(2,3)33(5,6)32-15-18-11-16-9-7-8-10-17(16)14-25(18)23(28)19-12-22(31-4)21(27)13-20(19)26(29)30/h7-10,12-13,18,27H,11,14-15H2,1-6H3/t18-/m0/s1.
What are the key properties of [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone?
[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone has a molecular weight of 472.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 140882285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).