(4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one

C28H50N4O2 — CID 165137135

IUPAC(4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one
SMILESCC(C)C[C@@H]1CCN(CC2CCNC(CC[C@H]3CCN(CC4CCNCC4)C(=O)C3)C2)C(=O)C1
InChIInChI=1S/C28H50N4O2/c1-21(2)15-24-9-14-32(28(34)18-24)20-25-7-12-30-26(16-25)4-3-22-8-13-31(27(33)17-22)19-23-5-10-29-11-6-23/h21-26,29-30H,3-20H2,1-2H3/t22-,24-,25?,26?/m0/s1
InChIKeyOCVUXCFQWSEQMT-ZMWWESKUSA-N
MW474.73 g/mol
LogP3.66
Rot. Bonds9

About (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one

(4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one (PubChem CID 165137135) has the molecular formula C28H50N4O2 and a molecular weight of 474.73 g/mol. Its IUPAC name is (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one
PubChem CID165137135
Molecular FormulaC28H50N4O2
Molecular Weight474.73 g/mol
Exact Mass474.39
IUPAC Name(4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one
SMILESCC(C)C[C@@H]1CCN(CC2CCNC(CC[C@H]3CCN(CC4CCNCC4)C(=O)C3)C2)C(=O)C1
InChIInChI=1S/C28H50N4O2/c1-21(2)15-24-9-14-32(28(34)18-24)20-25-7-12-30-26(16-25)4-3-22-8-13-31(27(33)17-22)19-23-5-10-29-11-6-23/h21-26,29-30H,3-20H2,1-2H3/t22-,24-,25?,26?/m0/s1
InChIKeyOCVUXCFQWSEQMT-ZMWWESKUSA-N
XLogP3.66
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.73
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one?
The IUPAC name of (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one (CID 165137135) is (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one.
What is the SMILES notation for (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one?
The canonical SMILES for (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one is CC(C)C[C@@H]1CCN(CC2CCNC(CC[C@H]3CCN(CC4CCNCC4)C(=O)C3)C2)C(=O)C1.
What is the InChIKey of (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one?
The InChIKey is OCVUXCFQWSEQMT-ZMWWESKUSA-N. The full InChI is InChI=1S/C28H50N4O2/c1-21(2)15-24-9-14-32(28(34)18-24)20-25-7-12-30-26(16-25)4-3-22-8-13-31(27(33)17-22)19-23-5-10-29-11-6-23/h21-26,29-30H,3-20H2,1-2H3/t22-,24-,25?,26?/m0/s1.
What are the key properties of (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one?
(4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one has a molecular weight of 474.73 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[[(4R)-4-(2-methylpropyl)-2-oxopiperidin-1-yl]methyl]piperidin-2-yl]ethyl]-1-(piperidin-4-ylmethyl)piperidin-2-one is sourced from PubChem (CID 165137135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).