2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide

C22H31N5O3 — CID 165424043

IUPAC2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide
SMILESCCc1noc(C)c1C(=O)N1[C@@H]2CCC[C@H]1CC(NC(=O)c1cc(C)nn1CC)C2
InChIInChI=1S/C22H31N5O3/c1-5-18-20(14(4)30-25-18)22(29)27-16-8-7-9-17(27)12-15(11-16)23-21(28)19-10-13(3)24-26(19)6-2/h10,15-17H,5-9,11-12H2,1-4H3,(H,23,28)/t15?,16-,17+
InChIKeyGHTJJNBVYMLSAB-ALOPSCKCSA-N
MW413.52 g/mol
LogP3.03
Rot. Bonds5

About 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide

2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide (PubChem CID 165424043) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide
PubChem CID165424043
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide
SMILESCCc1noc(C)c1C(=O)N1[C@@H]2CCC[C@H]1CC(NC(=O)c1cc(C)nn1CC)C2
InChIInChI=1S/C22H31N5O3/c1-5-18-20(14(4)30-25-18)22(29)27-16-8-7-9-17(27)12-15(11-16)23-21(28)19-10-13(3)24-26(19)6-2/h10,15-17H,5-9,11-12H2,1-4H3,(H,23,28)/t15?,16-,17+
InChIKeyGHTJJNBVYMLSAB-ALOPSCKCSA-N
XLogP3.03
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide (CID 165424043) is 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide is CCc1noc(C)c1C(=O)N1[C@@H]2CCC[C@H]1CC(NC(=O)c1cc(C)nn1CC)C2.
What is the InChIKey of 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide?
The InChIKey is GHTJJNBVYMLSAB-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-5-18-20(14(4)30-25-18)22(29)27-16-8-7-9-17(27)12-15(11-16)23-21(28)19-10-13(3)24-26(19)6-2/h10,15-17H,5-9,11-12H2,1-4H3,(H,23,28)/t15?,16-,17+.
What are the key properties of 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide?
2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1S,5R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 165424043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).