tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol

C18H29ClN2O4 — CID 177205552

IUPACtert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol
SMILESCCCOC1CCc2cc(Cl)ncc2C1NC(=O)OC(C)(C)C.CO
InChIInChI=1S/C17H25ClN2O3.CH4O/c1-5-8-22-13-7-6-11-9-14(18)19-10-12(11)15(13)20-16(21)23-17(2,3)4;1-2/h9-10,13,15H,5-8H2,1-4H3,(H,20,21);2H,1H3
InChIKeyUVNGBEKAHLXIKD-UHFFFAOYSA-N
MW372.89 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol

tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol (PubChem CID 177205552) has the molecular formula C18H29ClN2O4 and a molecular weight of 372.89 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol
PubChem CID177205552
Molecular FormulaC18H29ClN2O4
Molecular Weight372.89 g/mol
Exact Mass372.18
IUPAC Nametert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol
SMILESCCCOC1CCc2cc(Cl)ncc2C1NC(=O)OC(C)(C)C.CO
InChIInChI=1S/C17H25ClN2O3.CH4O/c1-5-8-22-13-7-6-11-9-14(18)19-10-12(11)15(13)20-16(21)23-17(2,3)4;1-2/h9-10,13,15H,5-8H2,1-4H3,(H,20,21);2H,1H3
InChIKeyUVNGBEKAHLXIKD-UHFFFAOYSA-N
XLogP3.65
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-propoxycyclopropyl)carbamate
CID 174856603
tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
CID 177204659
tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177205812
tert-butyl N-[(7S,8R)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177204831
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-7-yl)carbamate
CID 86643888
tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
CID 172626872
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[2-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]cyclopropyl]carbamate
CID 107682742
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165051742

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol?
The IUPAC name of tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol (CID 177205552) is tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol.
What is the SMILES notation for tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol?
The canonical SMILES for tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol is CCCOC1CCc2cc(Cl)ncc2C1NC(=O)OC(C)(C)C.CO.
What is the InChIKey of tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol?
The InChIKey is UVNGBEKAHLXIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3.CH4O/c1-5-8-22-13-7-6-11-9-14(18)19-10-12(11)15(13)20-16(21)23-17(2,3)4;1-2/h9-10,13,15H,5-8H2,1-4H3,(H,20,21);2H,1H3.
What are the key properties of tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol?
tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol has a molecular weight of 372.89 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol is sourced from PubChem (CID 177205552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).