tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate

C27H35FN2O3 — CID 118939083

IUPACtert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C27H35FN2O3/c1-18(29-26(31)33-27(2,3)4)21-9-7-19(8-10-21)14-30-15-22-11-12-23(32-17-20-5-6-20)13-24(22)25(28)16-30/h7-13,18,20,25H,5-6,14-17H2,1-4H3,(H,29,31)/t18-,25?/m0/s1
InChIKeyMMIDYGULZPXBMP-CPFIQGLUSA-N
MW454.59 g/mol
LogP6.09
Rot. Bonds7

About tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate (PubChem CID 118939083) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
PubChem CID118939083
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC Nametert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C27H35FN2O3/c1-18(29-26(31)33-27(2,3)4)21-9-7-19(8-10-21)14-30-15-22-11-12-23(32-17-20-5-6-20)13-24(22)25(28)16-30/h7-13,18,20,25H,5-6,14-17H2,1-4H3,(H,29,31)/t18-,25?/m0/s1
InChIKeyMMIDYGULZPXBMP-CPFIQGLUSA-N
XLogP6.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate with MolForge

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Related Compounds

(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
CID 118940402
1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
CID 118940147
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 121336074
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide
CID 159425196
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide
CID 118940398
1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride
CID 118939122
N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-2-hydroxypropanamide
CID 145043136
N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide
CID 118940153
3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
CID 118940412
2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
CID 145043100
N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
CID 166719066
tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate
CID 129386231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate (CID 118939083) is tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate?
The InChIKey is MMIDYGULZPXBMP-CPFIQGLUSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-18(29-26(31)33-27(2,3)4)21-9-7-19(8-10-21)14-30-15-22-11-12-23(32-17-20-5-6-20)13-24(22)25(28)16-30/h7-13,18,20,25H,5-6,14-17H2,1-4H3,(H,29,31)/t18-,25?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate has a molecular weight of 454.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 118939083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).