(3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one

C22H40N4O2 — CID 134603104

IUPAC(3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one
SMILESC[C@@H]1CCN(CC[C@H]2C(=O)N(C)CCN2C)C(=O)C1CCN1C[C@@H](C)[C@@H](C)C1
InChIInChI=1S/C22H40N4O2/c1-16-6-10-26(11-8-20-22(28)24(5)13-12-23(20)4)21(27)19(16)7-9-25-14-17(2)18(3)15-25/h16-20H,6-15H2,1-5H3/t16-,17-,18+,19?,20+/m1/s1
InChIKeyKJJVXWPYWWJECC-QDSUGMFFSA-N
MW392.59 g/mol
LogP1.61
Rot. Bonds6

About (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one

(3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one (PubChem CID 134603104) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one
PubChem CID134603104
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name(3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one
SMILESC[C@@H]1CCN(CC[C@H]2C(=O)N(C)CCN2C)C(=O)C1CCN1C[C@@H](C)[C@@H](C)C1
InChIInChI=1S/C22H40N4O2/c1-16-6-10-26(11-8-20-22(28)24(5)13-12-23(20)4)21(27)19(16)7-9-25-14-17(2)18(3)15-25/h16-20H,6-15H2,1-5H3/t16-,17-,18+,19?,20+/m1/s1
InChIKeyKJJVXWPYWWJECC-QDSUGMFFSA-N
XLogP1.61
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one?
The IUPAC name of (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one (CID 134603104) is (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one.
What is the SMILES notation for (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one?
The canonical SMILES for (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one is C[C@@H]1CCN(CC[C@H]2C(=O)N(C)CCN2C)C(=O)C1CCN1C[C@@H](C)[C@@H](C)C1.
What is the InChIKey of (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one?
The InChIKey is KJJVXWPYWWJECC-QDSUGMFFSA-N. The full InChI is InChI=1S/C22H40N4O2/c1-16-6-10-26(11-8-20-22(28)24(5)13-12-23(20)4)21(27)19(16)7-9-25-14-17(2)18(3)15-25/h16-20H,6-15H2,1-5H3/t16-,17-,18+,19?,20+/m1/s1.
What are the key properties of (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one?
(3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one has a molecular weight of 392.59 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(4R)-3-[2-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]ethyl]-4-methyl-2-oxopiperidin-1-yl]ethyl]-1,4-dimethylpiperazin-2-one is sourced from PubChem (CID 134603104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).