tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate

C26H31N5O6 — CID 141158654

IUPACtert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate
SMILESCOC(OC)(c1ccccc1)N(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(NC(C)c2cccnc2)n1
InChIInChI=1S/C26H31N5O6/c1-18(19-11-10-16-27-17-19)28-23-21(31(33)34)14-15-22(29-23)30(24(32)37-25(2,3)4)26(35-5,36-6)20-12-8-7-9-13-20/h7-18H,1-6H3,(H,28,29)
InChIKeyMUJJLGLGXUQLMK-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.40
Rot. Bonds9

About tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate

tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate (PubChem CID 141158654) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate
PubChem CID141158654
Molecular FormulaC26H31N5O6
Molecular Weight509.56 g/mol
Exact Mass509.23
IUPAC Nametert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate
SMILESCOC(OC)(c1ccccc1)N(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(NC(C)c2cccnc2)n1
InChIInChI=1S/C26H31N5O6/c1-18(19-11-10-16-27-17-19)28-23-21(31(33)34)14-15-22(29-23)30(24(32)37-25(2,3)4)26(35-5,36-6)20-12-8-7-9-13-20/h7-18H,1-6H3,(H,28,29)
InChIKeyMUJJLGLGXUQLMK-UHFFFAOYSA-N
XLogP5.40
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 115932167
2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475
5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid
CID 114403632
tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
CID 103894812
6-methoxy-3-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 115321436
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
CID 104713460
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 51251930
tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate
CID 56827108
methyl 6-(1-pyridin-3-ylethylamino)pyrazine-2-carboxylate
CID 66457684
6-hydrazinyl-5-nitro-N-(1-pyridin-3-ylethyl)pyrimidin-4-amine
CID 80907034

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate (CID 141158654) is tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate is COC(OC)(c1ccccc1)N(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(NC(C)c2cccnc2)n1.
What is the InChIKey of tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate?
The InChIKey is MUJJLGLGXUQLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-18(19-11-10-16-27-17-19)28-23-21(31(33)34)14-15-22(29-23)30(24(32)37-25(2,3)4)26(35-5,36-6)20-12-8-7-9-13-20/h7-18H,1-6H3,(H,28,29).
What are the key properties of tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate?
tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate has a molecular weight of 509.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[dimethoxy(phenyl)methyl]-N-[5-nitro-6-(1-pyridin-3-ylethylamino)-2-pyridinyl]carbamate is sourced from PubChem (CID 141158654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).