tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate

C21H28N4O4 — CID 90841250

IUPACtert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCOCC1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)24-17(19(26)25-8-10-28-11-9-25)13-14-4-5-16-15(12-14)6-7-23-18(16)22/h4-7,12,17H,8-11,13H2,1-3H3,(H2,22,23)(H,24,27)
InChIKeyIJPJNSFDJYOTMU-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.11
Rot. Bonds4

About tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate (PubChem CID 90841250) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
PubChem CID90841250
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCOCC1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)24-17(19(26)25-8-10-28-11-9-25)13-14-4-5-16-15(12-14)6-7-23-18(16)22/h4-7,12,17H,8-11,13H2,1-3H3,(H2,22,23)(H,24,27)
InChIKeyIJPJNSFDJYOTMU-UHFFFAOYSA-N
XLogP2.11
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865435
tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865535
tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90955518
tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 91120666
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
(2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride
CID 86588690
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
tert-butyl N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 70477800
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate
CID 139609411
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate (CID 90841250) is tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCOCC1.
What is the InChIKey of tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is IJPJNSFDJYOTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)24-17(19(26)25-8-10-28-11-9-25)13-14-4-5-16-15(12-14)6-7-23-18(16)22/h4-7,12,17H,8-11,13H2,1-3H3,(H2,22,23)(H,24,27).
What are the key properties of tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90841250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).