tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate

C32H48N8O5 — CID 177233844

IUPACtert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate
SMILESC[C@@H]1COCCN1c1cc(/C(=C/N)NCCOCCNC(=O)OC(C)(C)C)c2ccnc(C(/C=C\N)=N\C3CCCCO3)c2n1
InChIInChI=1S/C32H48N8O5/c1-22-21-43-18-14-40(22)27-19-24(26(20-34)35-12-16-42-17-13-37-31(41)45-32(2,3)4)23-9-11-36-30(29(23)39-27)25(8-10-33)38-28-7-5-6-15-44-28/h8-11,19-20,22,28,35H,5-7,12-18,21,33-34H2,1-4H3,(H,37,41)/b10-8-,26-20-,38-25-/t22-,28?/m1/s1
InChIKeyCJCNRMXWPIKREF-RUEXOODDSA-N
MW624.79 g/mol
LogP3.03
Rot. Bonds12

About tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate (PubChem CID 177233844) has the molecular formula C32H48N8O5 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate
PubChem CID177233844
Molecular FormulaC32H48N8O5
Molecular Weight624.79 g/mol
Exact Mass624.37
IUPAC Nametert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate
SMILESC[C@@H]1COCCN1c1cc(/C(=C/N)NCCOCCNC(=O)OC(C)(C)C)c2ccnc(C(/C=C\N)=N\C3CCCCO3)c2n1
InChIInChI=1S/C32H48N8O5/c1-22-21-43-18-14-40(22)27-19-24(26(20-34)35-12-16-42-17-13-37-31(41)45-32(2,3)4)23-9-11-36-30(29(23)39-27)25(8-10-33)38-28-7-5-6-15-44-28/h8-11,19-20,22,28,35H,5-7,12-18,21,33-34H2,1-4H3,(H,37,41)/b10-8-,26-20-,38-25-/t22-,28?/m1/s1
InChIKeyCJCNRMXWPIKREF-RUEXOODDSA-N
XLogP3.03
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate with MolForge

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Related Compounds

3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine
CID 154487071
3-methylimino-3-[2-(3-methylmorpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]prop-1-en-1-amine
CID 174037628
[1-[4-acetyl-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]-3-iminoprop-1-enyl]-(oxan-2-yl)azanium
CID 148903429
ethyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamate
CID 159883617
[3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium
CID 163665340
tert-butyl N-[5-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]carbamate
CID 162439842
2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol
CID 126486717
tert-butyl 6-[(3R)-3-methylmorpholin-4-yl]quinoline-4-carboxylate
CID 164532532
4-[4-cyclopropyl-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 118869367
3-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]pyridin-2-amine
CID 118869281
3-methyl-4-[4-(3-methyl-2-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine
CID 134446600
(Z)-3-imino-1-[2-(3-methylmorpholin-4-yl)-4-piperidin-4-yl-1,7-naphthyridin-8-yl]prop-1-en-1-amine
CID 134446678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate (CID 177233844) is tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate is C[C@@H]1COCCN1c1cc(/C(=C/N)NCCOCCNC(=O)OC(C)(C)C)c2ccnc(C(/C=C\N)=N\C3CCCCO3)c2n1.
What is the InChIKey of tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate?
The InChIKey is CJCNRMXWPIKREF-RUEXOODDSA-N. The full InChI is InChI=1S/C32H48N8O5/c1-22-21-43-18-14-40(22)27-19-24(26(20-34)35-12-16-42-17-13-37-31(41)45-32(2,3)4)23-9-11-36-30(29(23)39-27)25(8-10-33)38-28-7-5-6-15-44-28/h8-11,19-20,22,28,35H,5-7,12-18,21,33-34H2,1-4H3,(H,37,41)/b10-8-,26-20-,38-25-/t22-,28?/m1/s1.
What are the key properties of tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 624.79 g/mol, XLogP of 3.03, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 177233844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).