1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea

C16H22N4O4 — CID 124616828

IUPAC1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea
SMILESCCO[C@@H]1C[C@@H](N(C)C(=O)Nc2ccncc2[N+](=O)[O-])C12CCC2
InChIInChI=1S/C16H22N4O4/c1-3-24-14-9-13(16(14)6-4-7-16)19(2)15(21)18-11-5-8-17-10-12(11)20(22)23/h5,8,10,13-14H,3-4,6-7,9H2,1-2H3,(H,17,18,21)/t13-,14-/m1/s1
InChIKeyFNLBUBPYIXMQND-ZIAGYGMSSA-N
MW334.38 g/mol
LogP2.80
Rot. Bonds5

About 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea

1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea (PubChem CID 124616828) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea
PubChem CID124616828
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea
SMILESCCO[C@@H]1C[C@@H](N(C)C(=O)Nc2ccncc2[N+](=O)[O-])C12CCC2
InChIInChI=1S/C16H22N4O4/c1-3-24-14-9-13(16(14)6-4-7-16)19(2)15(21)18-11-5-8-17-10-12(11)20(22)23/h5,8,10,13-14H,3-4,6-7,9H2,1-2H3,(H,17,18,21)/t13-,14-/m1/s1
InChIKeyFNLBUBPYIXMQND-ZIAGYGMSSA-N
XLogP2.80
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714450
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714449
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea
CID 91643266
1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 75484288
N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide
CID 99810315
N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-2-(methylamino)acetamide
CID 120705060
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide
CID 99810996
1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 75484284
1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea
CID 84599352
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol
CID 65294274
2-(cyclopropylmethylamino)-N-(3-ethoxyspiro[3.4]octan-1-yl)-N-methylacetamide
CID 119800300
2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 84599524

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea?
The IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea (CID 124616828) is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea.
What is the SMILES notation for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea?
The canonical SMILES for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea is CCO[C@@H]1C[C@@H](N(C)C(=O)Nc2ccncc2[N+](=O)[O-])C12CCC2.
What is the InChIKey of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea?
The InChIKey is FNLBUBPYIXMQND-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-3-24-14-9-13(16(14)6-4-7-16)19(2)15(21)18-11-5-8-17-10-12(11)20(22)23/h5,8,10,13-14H,3-4,6-7,9H2,1-2H3,(H,17,18,21)/t13-,14-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea?
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea has a molecular weight of 334.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea is sourced from PubChem (CID 124616828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).