tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate

C27H38N2O6 — CID 44589140

IUPACtert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate
SMILESCOc1ccc(CCN(CC(O)COc2ccc3c(c2)CCCN3)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C27H38N2O6/c1-27(2,3)35-26(31)29(14-12-19-8-11-24(32-4)25(15-19)33-5)17-21(30)18-34-22-9-10-23-20(16-22)7-6-13-28-23/h8-11,15-16,21,28,30H,6-7,12-14,17-18H2,1-5H3
InChIKeyOEWNDQIJTAOSSM-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.28
Rot. Bonds10

About tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate

tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate (PubChem CID 44589140) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate
PubChem CID44589140
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Nametert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate
SMILESCOc1ccc(CCN(CC(O)COc2ccc3c(c2)CCCN3)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C27H38N2O6/c1-27(2,3)35-26(31)29(14-12-19-8-11-24(32-4)25(15-19)33-5)17-21(30)18-34-22-9-10-23-20(16-22)7-6-13-28-23/h8-11,15-16,21,28,30H,6-7,12-14,17-18H2,1-5H3
InChIKeyOEWNDQIJTAOSSM-UHFFFAOYSA-N
XLogP4.28
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate (CID 44589140) is tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate is COc1ccc(CCN(CC(O)COc2ccc3c(c2)CCCN3)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate?
The InChIKey is OEWNDQIJTAOSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-27(2,3)35-26(31)29(14-12-19-8-11-24(32-4)25(15-19)33-5)17-21(30)18-34-22-9-10-23-20(16-22)7-6-13-28-23/h8-11,15-16,21,28,30H,6-7,12-14,17-18H2,1-5H3.
What are the key properties of tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate?
tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propyl]carbamate is sourced from PubChem (CID 44589140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).