6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one

C18H28N4O3 — CID 136581052

IUPAC6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1C(=O)CN(C(=O)[C@H]2CCO[C@@H]2c2cnn(C)c2)CC1(C)C
InChIInChI=1S/C18H28N4O3/c1-12(2)22-15(23)10-21(11-18(22,3)4)17(24)14-6-7-25-16(14)13-8-19-20(5)9-13/h8-9,12,14,16H,6-7,10-11H2,1-5H3/t14-,16+/m0/s1
InChIKeyMIIBHMFNFMZFRT-GOEBONIOSA-N
MW348.45 g/mol
LogP1.36
Rot. Bonds3

About 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one

6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one (PubChem CID 136581052) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one
PubChem CID136581052
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1C(=O)CN(C(=O)[C@H]2CCO[C@@H]2c2cnn(C)c2)CC1(C)C
InChIInChI=1S/C18H28N4O3/c1-12(2)22-15(23)10-21(11-18(22,3)4)17(24)14-6-7-25-16(14)13-8-19-20(5)9-13/h8-9,12,14,16H,6-7,10-11H2,1-5H3/t14-,16+/m0/s1
InChIKeyMIIBHMFNFMZFRT-GOEBONIOSA-N
XLogP1.36
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one?
The IUPAC name of 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one (CID 136581052) is 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one is CC(C)N1C(=O)CN(C(=O)[C@H]2CCO[C@@H]2c2cnn(C)c2)CC1(C)C.
What is the InChIKey of 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one?
The InChIKey is MIIBHMFNFMZFRT-GOEBONIOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(2)22-15(23)10-21(11-18(22,3)4)17(24)14-6-7-25-16(14)13-8-19-20(5)9-13/h8-9,12,14,16H,6-7,10-11H2,1-5H3/t14-,16+/m0/s1.
What are the key properties of 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one?
6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one has a molecular weight of 348.45 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolane-3-carbonyl]-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 136581052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).