tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate

C23H34N2O5 — CID 91492194

IUPACtert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate
SMILESCOCCOc1c(N(C)C(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccccc12
InChIInChI=1S/C23H34N2O5/c1-22(2,3)15-25-19(24(7)21(27)30-23(4,5)6)18(29-14-13-28-8)16-11-9-10-12-17(16)20(25)26/h9-12H,13-15H2,1-8H3
InChIKeyZDQFUPJSKZSYNU-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate

tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate (PubChem CID 91492194) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate
PubChem CID91492194
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nametert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate
SMILESCOCCOc1c(N(C)C(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccccc12
InChIInChI=1S/C23H34N2O5/c1-22(2,3)15-25-19(24(7)21(27)30-23(4,5)6)18(29-14-13-28-8)16-11-9-10-12-17(16)20(25)26/h9-12H,13-15H2,1-8H3
InChIKeyZDQFUPJSKZSYNU-UHFFFAOYSA-N
XLogP4.44
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate
CID 90776712
tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate
CID 91038498
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69366742
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid
CID 162175448
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 86592068
methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 124709593
tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
CID 86591329
tert-butyl N-imidazo[1,2-a]pyrazin-8-yl-N-methylcarbamate
CID 141203596
tert-butyl N-[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]-N-methylcarbamate
CID 146560509
tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate
CID 10598289
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate (CID 91492194) is tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate is COCCOc1c(N(C)C(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccccc12.
What is the InChIKey of tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate?
The InChIKey is ZDQFUPJSKZSYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-22(2,3)15-25-19(24(7)21(27)30-23(4,5)6)18(29-14-13-28-8)16-11-9-10-12-17(16)20(25)26/h9-12H,13-15H2,1-8H3.
What are the key properties of tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate?
tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate has a molecular weight of 418.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 91492194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).