ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate

C22H29N3O6SSi — CID 10743710

IUPACethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO[Si](C)(C)C)cc1
InChIInChI=1S/C22H29N3O6SSi/c1-5-30-22(27)23-18-10-12-19(13-11-18)32(28,29)25-15-17-9-7-6-8-16(17)14-20(25)21(26)24-31-33(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,23,27)(H,24,26)/t20-/m1/s1
InChIKeyJWIMPQWZMWKFJA-HXUWFJFHSA-N
MW491.64 g/mol
LogP3.25
Rot. Bonds7

About ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate

ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (PubChem CID 10743710) has the molecular formula C22H29N3O6SSi and a molecular weight of 491.64 g/mol. Its IUPAC name is ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
PubChem CID10743710
Molecular FormulaC22H29N3O6SSi
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Nameethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO[Si](C)(C)C)cc1
InChIInChI=1S/C22H29N3O6SSi/c1-5-30-22(27)23-18-10-12-19(13-11-18)32(28,29)25-15-17-9-7-6-8-16(17)14-20(25)21(26)24-31-33(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,23,27)(H,24,26)/t20-/m1/s1
InChIKeyJWIMPQWZMWKFJA-HXUWFJFHSA-N
XLogP3.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate with MolForge

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Related Compounds

(4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
CID 10745633
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21305003
N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10698248
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4649048
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
(3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26009087
ethyl N-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]carbamate
CID 28962185
ethyl N-[4-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]carbamate
CID 28962182
(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41130690

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (CID 10743710) is ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is CCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO[Si](C)(C)C)cc1.
What is the InChIKey of ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The InChIKey is JWIMPQWZMWKFJA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N3O6SSi/c1-5-30-22(27)23-18-10-12-19(13-11-18)32(28,29)25-15-17-9-7-6-8-16(17)14-20(25)21(26)24-31-33(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,23,27)(H,24,26)/t20-/m1/s1.
What are the key properties of ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate has a molecular weight of 491.64 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is sourced from PubChem (CID 10743710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).