(4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C19H32N4O2 — CID 154753404

IUPAC(4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](CNCC2(C)CCOCC2)CC(=O)N1C
InChIInChI=1S/C19H32N4O2/c1-13-17(14(2)23(5)21-13)18-15(10-16(24)22(18)4)11-20-12-19(3)6-8-25-9-7-19/h15,18,20H,6-12H2,1-5H3/t15-,18+/m0/s1
InChIKeyLKBXNVGNGWLUOA-MAUKXSAKSA-N
MW348.49 g/mol
LogP1.96
Rot. Bonds5

About (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 154753404) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID154753404
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](CNCC2(C)CCOCC2)CC(=O)N1C
InChIInChI=1S/C19H32N4O2/c1-13-17(14(2)23(5)21-13)18-15(10-16(24)22(18)4)11-20-12-19(3)6-8-25-9-7-19/h15,18,20H,6-12H2,1-5H3/t15-,18+/m0/s1
InChIKeyLKBXNVGNGWLUOA-MAUKXSAKSA-N
XLogP1.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 154753404) is (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1nn(C)c(C)c1[C@H]1[C@H](CNCC2(C)CCOCC2)CC(=O)N1C.
What is the InChIKey of (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is LKBXNVGNGWLUOA-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-13-17(14(2)23(5)21-13)18-15(10-16(24)22(18)4)11-20-12-19(3)6-8-25-9-7-19/h15,18,20H,6-12H2,1-5H3/t15-,18+/m0/s1.
What are the key properties of (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 348.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 154753404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).