tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate

C23H25N3O4 — CID 122468504

IUPACtert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(O)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)30-22(29)25-14-20(15-5-8-19(27)9-6-15)21(28)26-18-7-4-17-13-24-11-10-16(17)12-18/h4-13,20,27H,14H2,1-3H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyVOXAXUBUJNIGAX-FQEVSTJZSA-N
MW407.47 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate

tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate (PubChem CID 122468504) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
PubChem CID122468504
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nametert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(O)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)30-22(29)25-14-20(15-5-8-19(27)9-6-15)21(28)26-18-7-4-17-13-24-11-10-16(17)12-18/h4-13,20,27H,14H2,1-3H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyVOXAXUBUJNIGAX-FQEVSTJZSA-N
XLogP4.19
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-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-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
[4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium
CID 154688318
tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate
CID 59563752
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-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 129379308
tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
CID 141199505
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate
CID 175545749
tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate
CID 139490902
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
CID 159006594

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate (CID 122468504) is tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
The InChIKey is VOXAXUBUJNIGAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2,3)30-22(29)25-14-20(15-5-8-19(27)9-6-15)21(28)26-18-7-4-17-13-24-11-10-16(17)12-18/h4-13,20,27H,14H2,1-3H3,(H,25,29)(H,26,28)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate?
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 122468504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).