tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C21H33N3O6 — CID 71698262

IUPACtert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCOc1cc2c(cc1OC)NC[C@@H](N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H33N3O6/c1-20(2,3)29-18(25)23-24(19(26)30-21(4,5)6)14-9-13-10-16(27-7)17(28-8)11-15(13)22-12-14/h10-11,14,22H,9,12H2,1-8H3,(H,23,25)/t14-/m0/s1
InChIKeyRGSMWSGFXNLJAX-AWEZNQCLSA-N
MW423.51 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 71698262) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID71698262
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Nametert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCOc1cc2c(cc1OC)NC[C@@H](N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H33N3O6/c1-20(2,3)29-18(25)23-24(19(26)30-21(4,5)6)14-9-13-10-16(27-7)17(28-8)11-15(13)22-12-14/h10-11,14,22H,9,12H2,1-8H3,(H,23,25)/t14-/m0/s1
InChIKeyRGSMWSGFXNLJAX-AWEZNQCLSA-N
XLogP3.72
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-N,N-dimethyl-1,2,3,4-tetrahydroquinolin-3-amine
CID 10014349
tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 19788657
tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11462005
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169
tert-butyl N-benzoyl-N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate
CID 90698838
tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
CID 10694508
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 134960024
tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 74600462
7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 83002643
5,6-dimethoxy-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine
CID 12009520
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157041142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 71698262) is tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is COc1cc2c(cc1OC)NC[C@@H](N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is RGSMWSGFXNLJAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-20(2,3)29-18(25)23-24(19(26)30-21(4,5)6)14-9-13-10-16(27-7)17(28-8)11-15(13)22-12-14/h10-11,14,22H,9,12H2,1-8H3,(H,23,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 71698262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).