tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate

C31H33N3O5 — CID 59563789

IUPACtert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCC(O)c2ccccc2)cc1
InChIInChI=1S/C31H33N3O5/c1-31(2,3)39-30(37)33-19-27(29(36)34-25-12-9-24-18-32-16-15-23(24)17-25)21-10-13-26(14-11-21)38-20-28(35)22-7-5-4-6-8-22/h4-18,27-28,35H,19-20H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyJJESXTFYEAYTIE-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.59
Rot. Bonds9

About tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate

tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate (PubChem CID 59563789) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
PubChem CID59563789
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nametert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCC(O)c2ccccc2)cc1
InChIInChI=1S/C31H33N3O5/c1-31(2,3)39-30(37)33-19-27(29(36)34-25-12-9-24-18-32-16-15-23(24)17-25)21-10-13-26(14-11-21)38-20-28(35)22-7-5-4-6-8-22/h4-18,27-28,35H,19-20H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyJJESXTFYEAYTIE-UHFFFAOYSA-N
XLogP5.59
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate with MolForge

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Related Compounds

methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
CID 59563762
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
CID 141199505
tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 129379308
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
CID 157431706
[2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 70833176
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate
CID 175545749
[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 123777187
ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 174027316
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
[4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium
CID 154688318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate (CID 59563789) is tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCC(O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
The InChIKey is JJESXTFYEAYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-31(2,3)39-30(37)33-19-27(29(36)34-25-12-9-24-18-32-16-15-23(24)17-25)21-10-13-26(14-11-21)38-20-28(35)22-7-5-4-6-8-22/h4-18,27-28,35H,19-20H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate has a molecular weight of 527.62 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 59563789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).