tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate

C23H34N2O5 — CID 167111515

IUPACtert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate
SMILESCCO[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O5/c1-6-28-20-14-29-19(13-18(20)24-22(27)30-23(3,4)5)21(26)25-12-11-16-9-7-8-10-17(16)15(25)2/h7-10,15,18-20H,6,11-14H2,1-5H3,(H,24,27)/t15-,18-,19+,20-/m0/s1
InChIKeySIHWYPLIVVRYQB-QLIIJSOBSA-N
MW418.53 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate

tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate (PubChem CID 167111515) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate
PubChem CID167111515
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nametert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate
SMILESCCO[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O5/c1-6-28-20-14-29-19(13-18(20)24-22(27)30-23(3,4)5)21(26)25-12-11-16-9-7-8-10-17(16)15(25)2/h7-10,15,18-20H,6,11-14H2,1-5H3,(H,24,27)/t15-,18-,19+,20-/m0/s1
InChIKeySIHWYPLIVVRYQB-QLIIJSOBSA-N
XLogP3.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate
CID 163402232
tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 167111676
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-prop-2-ynoxyoxan-4-yl]carbamate
CID 163402416
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401801
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401869
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2R)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401802
tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate
CID 167111423
tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate
CID 163402434
tert-butyl N-[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 163401762
[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111435
[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-prop-2-ynoxyoxan-4-yl]carbamic acid
CID 170451561
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate (CID 167111515) is tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate is CCO[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate?
The InChIKey is SIHWYPLIVVRYQB-QLIIJSOBSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-6-28-20-14-29-19(13-18(20)24-22(27)30-23(3,4)5)21(26)25-12-11-16-9-7-8-10-17(16)15(25)2/h7-10,15,18-20H,6,11-14H2,1-5H3,(H,24,27)/t15-,18-,19+,20-/m0/s1.
What are the key properties of tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate?
tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate has a molecular weight of 418.53 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate is sourced from PubChem (CID 167111515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).