tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate

C22H32N2O4 — CID 71829762

IUPACtert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C22H32N2O4/c1-21(2,3)28-20(26)23-14-16-7-9-17(10-8-16)19(25)24-13-12-22(27)11-5-4-6-18(22)15-24/h7-10,18,27H,4-6,11-15H2,1-3H3,(H,23,26)/t18-,22-/m0/s1
InChIKeyNHGLWBFIFOMVLG-AVRDEDQJSA-N
MW388.51 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate (PubChem CID 71829762) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate
PubChem CID71829762
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C22H32N2O4/c1-21(2,3)28-20(26)23-14-16-7-9-17(10-8-16)19(25)24-13-12-22(27)11-5-4-6-18(22)15-24/h7-10,18,27H,4-6,11-15H2,1-3H3,(H,23,26)/t18-,22-/m0/s1
InChIKeyNHGLWBFIFOMVLG-AVRDEDQJSA-N
XLogP3.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone
CID 11875760
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910
tert-butyl N-[[4-[cyclohexyl(ethyl)carbamoyl]phenyl]methyl]carbamate
CID 24632584
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(chloromethyl)phenyl]methanone
CID 81096860
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone
CID 110007829
5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid
CID 104607770
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(furan-2-yl)methanone
CID 81097623
tert-butyl N-[(1,4-dibenzoylpiperazin-2-yl)methyl]carbamate
CID 140891865
tert-butyl (2R)-2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate
CID 7001870

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate (CID 71829762) is tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1.
What is the InChIKey of tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate?
The InChIKey is NHGLWBFIFOMVLG-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-21(2,3)28-20(26)23-14-16-7-9-17(10-8-16)19(25)24-13-12-22(27)11-5-4-6-18(22)15-24/h7-10,18,27H,4-6,11-15H2,1-3H3,(H,23,26)/t18-,22-/m0/s1.
What are the key properties of tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate has a molecular weight of 388.51 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate is sourced from PubChem (CID 71829762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).