tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C25H35N3O4 — CID 171139019

IUPACtert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C25H35N3O4/c1-24(2,3)32-23(30)27-21(14-17-15-26-20-10-5-4-9-19(17)20)22(29)28-13-12-25(31)11-7-6-8-18(25)16-28/h4-5,9-10,15,18,21,26,31H,6-8,11-14,16H2,1-3H3,(H,27,30)
InChIKeyYLFGBYJFDPBQPS-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 171139019) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID171139019
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C25H35N3O4/c1-24(2,3)32-23(30)27-21(14-17-15-26-20-10-5-4-9-19(17)20)22(29)28-13-12-25(31)11-7-6-8-18(25)16-28/h4-5,9-10,15,18,21,26,31H,6-8,11-14,16H2,1-3H3,(H,27,30)
InChIKeyYLFGBYJFDPBQPS-UHFFFAOYSA-N
XLogP3.76
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 7001749
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3726743
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;tert-butyl N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 159516265
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3535346
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126339259
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 171139019) is tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is YLFGBYJFDPBQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-24(2,3)32-23(30)27-21(14-17-15-26-20-10-5-4-9-19(17)20)22(29)28-13-12-25(31)11-7-6-8-18(25)16-28/h4-5,9-10,15,18,21,26,31H,6-8,11-14,16H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 171139019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).