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

C45H50N6O4 — CID 159516265

IUPAC2-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
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1.NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H29N3O3.C20H21N3O/c1-25(2,3)31-24(30)27-22(14-19-15-26-21-11-7-6-10-20(19)21)23(29)28-13-12-17-8-4-5-9-18(17)16-28;21-18(11-16-12-22-19-8-4-3-7-17(16)19)20(24)23-10-9-14-5-1-2-6-15(14)13-23/h4-11,15,22,26H,12-14,16H2,1-3H3,(H,27,30);1-8,12,18,22H,9-11,13,21H2
InChIKeyMBFSHDYDIXYJMS-UHFFFAOYSA-N
MW738.93 g/mol
LogP6.81
Rot. Bonds7

About 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

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 (PubChem CID 159516265) has the molecular formula C45H50N6O4 and a molecular weight of 738.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159516265
Molecular FormulaC45H50N6O4
Molecular Weight738.93 g/mol
Exact Mass738.39
IUPAC Name2-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
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1.NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H29N3O3.C20H21N3O/c1-25(2,3)31-24(30)27-22(14-19-15-26-21-11-7-6-10-20(19)21)23(29)28-13-12-17-8-4-5-9-18(17)16-28;21-18(11-16-12-22-19-8-4-3-7-17(16)19)20(24)23-10-9-14-5-1-2-6-15(14)13-23/h4-11,15,22,26H,12-14,16H2,1-3H3,(H,27,30);1-8,12,18,22H,9-11,13,21H2
InChIKeyMBFSHDYDIXYJMS-UHFFFAOYSA-N
XLogP6.81
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 75098577
methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 174555677
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 110286554
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide
CID 69282750
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
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
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3726743
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1.NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is MBFSHDYDIXYJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.C20H21N3O/c1-25(2,3)31-24(30)27-22(14-19-15-26-21-11-7-6-10-20(19)21)23(29)28-13-12-17-8-4-5-9-18(17)16-28;21-18(11-16-12-22-19-8-4-3-7-17(16)19)20(24)23-10-9-14-5-1-2-6-15(14)13-23/h4-11,15,22,26H,12-14,16H2,1-3H3,(H,27,30);1-8,12,18,22H,9-11,13,21H2.
What are the key properties of 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?
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 has a molecular weight of 738.93 g/mol, XLogP of 6.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159516265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).