tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate

C22H31N3O5 — CID 162458509

IUPACtert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
SMILESCc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H31N3O5/c1-15-19-7-8-25(12-17(26)9-24-21(27)30-22(2,3)4)11-16(19)5-6-20(15)28-13-18-10-23-14-29-18/h5-6,10,14,17,26H,7-9,11-13H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyFWNUXFSZQLSPGQ-KRWDZBQOSA-N
MW417.51 g/mol
LogP2.81
Rot. Bonds7

About tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate

tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate (PubChem CID 162458509) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
PubChem CID162458509
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
SMILESCc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H31N3O5/c1-15-19-7-8-25(12-17(26)9-24-21(27)30-22(2,3)4)11-16(19)5-6-20(15)28-13-18-10-23-14-29-18/h5-6,10,14,17,26H,7-9,11-13H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyFWNUXFSZQLSPGQ-KRWDZBQOSA-N
XLogP2.81
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide
CID 175858693
2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 159628128
3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
CID 166672355
N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide
CID 159780880
6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane
CID 158955583
2-[[3-(hydroxymethyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 158364334
N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(3-methoxycyclobutyl)amino]pyridine-4-carboxamide;sulfane
CID 160572166
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 166672407
6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 166672225
tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate
CID 166672159
2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 158146623
N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyridine-4-carboxamide
CID 162458088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate (CID 162458509) is tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
The InChIKey is FWNUXFSZQLSPGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-15-19-7-8-25(12-17(26)9-24-21(27)30-22(2,3)4)11-16(19)5-6-20(15)28-13-18-10-23-14-29-18/h5-6,10,14,17,26H,7-9,11-13H2,1-4H3,(H,24,27)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate is sourced from PubChem (CID 162458509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).