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

C22H31N3O5 — CID 162458568

IUPACtert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
SMILESCc1nocc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H31N3O5/c1-15-18(14-29-24-15)13-28-20-6-5-17-11-25(8-7-16(17)9-20)12-19(26)10-23-21(27)30-22(2,3)4/h5-6,9,14,19,26H,7-8,10-13H2,1-4H3,(H,23,27)/t19-/m0/s1
InChIKeyCGPIWQPQPYRWEF-IBGZPJMESA-N
MW417.51 g/mol
LogP2.81
Rot. Bonds7

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

tert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate (PubChem CID 162458568) 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-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
PubChem CID162458568
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
SMILESCc1nocc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H31N3O5/c1-15-18(14-29-24-15)13-28-20-6-5-17-11-25(8-7-16(17)9-20)12-19(26)10-23-21(27)30-22(2,3)4/h5-6,9,14,19,26H,7-8,10-13H2,1-4H3,(H,23,27)/t19-/m0/s1
InChIKeyCGPIWQPQPYRWEF-IBGZPJMESA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate (CID 162458568) is tert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate is Cc1nocc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
The InChIKey is CGPIWQPQPYRWEF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N3O5/c1-15-18(14-29-24-15)13-28-20-6-5-17-11-25(8-7-16(17)9-20)12-19(26)10-23-21(27)30-22(2,3)4/h5-6,9,14,19,26H,7-8,10-13H2,1-4H3,(H,23,27)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
tert-butyl N-[(2S)-2-hydroxy-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-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-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate is sourced from PubChem (CID 162458568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).