4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile

C29H48N6O4 — CID 156856758

IUPAC4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCN([C@@H](CN3CCOCC3)C(=O)N3CCCCC3)CC2)CCN(CC2CCOCC2)CC1
InChIInChI=1S/C29H48N6O4/c30-24-29(6-10-31(11-7-29)22-25-4-18-38-19-5-25)28(37)35-14-12-33(13-15-35)26(23-32-16-20-39-21-17-32)27(36)34-8-2-1-3-9-34/h25-26H,1-23H2/t26-/m0/s1
InChIKeyJKKLAMANYWMGGR-SANMLTNESA-N
MW544.74 g/mol
LogP0.88
Rot. Bonds7

About 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile

4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile (PubChem CID 156856758) has the molecular formula C29H48N6O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile
PubChem CID156856758
Molecular FormulaC29H48N6O4
Molecular Weight544.74 g/mol
Exact Mass544.37
IUPAC Name4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCN([C@@H](CN3CCOCC3)C(=O)N3CCCCC3)CC2)CCN(CC2CCOCC2)CC1
InChIInChI=1S/C29H48N6O4/c30-24-29(6-10-31(11-7-29)22-25-4-18-38-19-5-25)28(37)35-14-12-33(13-15-35)26(23-32-16-20-39-21-17-32)27(36)34-8-2-1-3-9-34/h25-26H,1-23H2/t26-/m0/s1
InChIKeyJKKLAMANYWMGGR-SANMLTNESA-N
XLogP0.88
TPSA92.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile (CID 156856758) is 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile is N#CC1(C(=O)N2CCN([C@@H](CN3CCOCC3)C(=O)N3CCCCC3)CC2)CCN(CC2CCOCC2)CC1.
What is the InChIKey of 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile?
The InChIKey is JKKLAMANYWMGGR-SANMLTNESA-N. The full InChI is InChI=1S/C29H48N6O4/c30-24-29(6-10-31(11-7-29)22-25-4-18-38-19-5-25)28(37)35-14-12-33(13-15-35)26(23-32-16-20-39-21-17-32)27(36)34-8-2-1-3-9-34/h25-26H,1-23H2/t26-/m0/s1.
What are the key properties of 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile?
4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile has a molecular weight of 544.74 g/mol, XLogP of 0.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-3-morpholin-4-yl-1-oxo-1-piperidin-1-ylpropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 156856758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).