tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate

C26H27N3O6 — CID 58147384

IUPACtert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)N3CCc4cc(C(=O)CO)ccc4C3)no2)cc1
InChIInChI=1S/C26H27N3O6/c1-26(2,3)34-25(33)27-20-8-6-16(7-9-20)23-13-21(28-35-23)24(32)29-11-10-17-12-18(22(31)15-30)4-5-19(17)14-29/h4-9,12-13,30H,10-11,14-15H2,1-3H3,(H,27,33)
InChIKeyMUXWFUAIPLODJM-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate

tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate (PubChem CID 58147384) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate
PubChem CID58147384
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Nametert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)N3CCc4cc(C(=O)CO)ccc4C3)no2)cc1
InChIInChI=1S/C26H27N3O6/c1-26(2,3)34-25(33)27-20-8-6-16(7-9-20)23-13-21(28-35-23)24(32)29-11-10-17-12-18(22(31)15-30)4-5-19(17)14-29/h4-9,12-13,30H,10-11,14-15H2,1-3H3,(H,27,33)
InChIKeyMUXWFUAIPLODJM-UHFFFAOYSA-N
XLogP4.06
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate with MolForge

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Related Compounds

2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
CID 159730978
tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate
CID 159946261
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamate
CID 27554136
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 55718896
ethyl N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]carbamate
CID 27659678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate (CID 58147384) is tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)N3CCc4cc(C(=O)CO)ccc4C3)no2)cc1.
What is the InChIKey of tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate?
The InChIKey is MUXWFUAIPLODJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-26(2,3)34-25(33)27-20-8-6-16(7-9-20)23-13-21(28-35-23)24(32)29-11-10-17-12-18(22(31)15-30)4-5-19(17)14-29/h4-9,12-13,30H,10-11,14-15H2,1-3H3,(H,27,33).
What are the key properties of tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate?
tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate has a molecular weight of 477.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 58147384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).