(3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide

C17H28N4O2 — CID 164635634

IUPAC(3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C[C@H]1CCN(C(=O)NCc2ccc(=O)[nH]n2)C1(C)C
InChIInChI=1S/C17H28N4O2/c1-16(2,3)10-12-8-9-21(17(12,4)5)15(23)18-11-13-6-7-14(22)20-19-13/h6-7,12H,8-11H2,1-5H3,(H,18,23)(H,20,22)/t12-/m1/s1
InChIKeyBHUYZXPTHGZNGZ-GFCCVEGCSA-N
MW320.44 g/mol
LogP2.52
Rot. Bonds3

About (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide

(3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 164635634) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID164635634
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C[C@H]1CCN(C(=O)NCc2ccc(=O)[nH]n2)C1(C)C
InChIInChI=1S/C17H28N4O2/c1-16(2,3)10-12-8-9-21(17(12,4)5)15(23)18-11-13-6-7-14(22)20-19-13/h6-7,12H,8-11H2,1-5H3,(H,18,23)(H,20,22)/t12-/m1/s1
InChIKeyBHUYZXPTHGZNGZ-GFCCVEGCSA-N
XLogP2.52
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide (CID 164635634) is (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide is CC(C)(C)C[C@H]1CCN(C(=O)NCc2ccc(=O)[nH]n2)C1(C)C.
What is the InChIKey of (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is BHUYZXPTHGZNGZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-16(2,3)10-12-8-9-21(17(12,4)5)15(23)18-11-13-6-7-14(22)20-19-13/h6-7,12H,8-11H2,1-5H3,(H,18,23)(H,20,22)/t12-/m1/s1.
What are the key properties of (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide?
(3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2-dimethylpropyl)-2,2-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 164635634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).