tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate

C17H23N5O4 — CID 68933218

IUPACtert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
SMILESCC(C)(CNc1c([N+](=O)[O-])cnc2cccnc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23N5O4/c1-16(2,3)26-15(23)21-17(4,5)10-20-14-12(22(24)25)9-19-11-7-6-8-18-13(11)14/h6-9H,10H2,1-5H3,(H,19,20)(H,21,23)
InChIKeyBXLJANLFUNFCPZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate (PubChem CID 68933218) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
PubChem CID68933218
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Nametert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
SMILESCC(C)(CNc1c([N+](=O)[O-])cnc2cccnc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23N5O4/c1-16(2,3)26-15(23)21-17(4,5)10-20-14-12(22(24)25)9-19-11-7-6-8-18-13(11)14/h6-9H,10H2,1-5H3,(H,19,20)(H,21,23)
InChIKeyBXLJANLFUNFCPZ-UHFFFAOYSA-N
XLogP3.25
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
CID 58970688
tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate
CID 140821913
(5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate
CID 146455526
tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
CID 90805824
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
CID 162467591
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
CID 171504697
tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
CID 149091574
(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)oxy]butanoic acid
CID 130314172
[1-[(7-bromo-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-yl]carbamic acid
CID 68818638
tert-butyl 2-(5-nitroquinolin-3-yl)acetate
CID 164563331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate (CID 68933218) is tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate is CC(C)(CNc1c([N+](=O)[O-])cnc2cccnc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate?
The InChIKey is BXLJANLFUNFCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-16(2,3)26-15(23)21-17(4,5)10-20-14-12(22(24)25)9-19-11-7-6-8-18-13(11)14/h6-9H,10H2,1-5H3,(H,19,20)(H,21,23).
What are the key properties of tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate has a molecular weight of 361.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 68933218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).