N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide

C17H28N4O3 — CID 91796577

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide
SMILESCCOCCn1nc(C)cc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C
InChIInChI=1S/C17H28N4O3/c1-5-23-9-7-21-13(10-11(2)19-21)17(22)18-14-12-6-8-24-16(12)15(14)20(3)4/h10,12,14-16H,5-9H2,1-4H3,(H,18,22)/t12-,14+,15-,16-/m1/s1
InChIKeyLZUKDUVBJAJLQN-SLBVQIDZSA-N
MW336.44 g/mol
LogP0.68
Rot. Bonds7

About N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide (PubChem CID 91796577) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide
PubChem CID91796577
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide
SMILESCCOCCn1nc(C)cc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C
InChIInChI=1S/C17H28N4O3/c1-5-23-9-7-21-13(10-11(2)19-21)17(22)18-14-12-6-8-24-16(12)15(14)20(3)4/h10,12,14-16H,5-9H2,1-4H3,(H,18,22)/t12-,14+,15-,16-/m1/s1
InChIKeyLZUKDUVBJAJLQN-SLBVQIDZSA-N
XLogP0.68
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

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CID 164630680
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CID 46278845

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide (CID 91796577) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide is CCOCCn1nc(C)cc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is LZUKDUVBJAJLQN-SLBVQIDZSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-5-23-9-7-21-13(10-11(2)19-21)17(22)18-14-12-6-8-24-16(12)15(14)20(3)4/h10,12,14-16H,5-9H2,1-4H3,(H,18,22)/t12-,14+,15-,16-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 91796577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).