4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile

C28H46N6O5 — CID 156856623

IUPAC4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCN([C@@H](CN3CCOCC3)C(=O)N3CCOCC3)CC2)CCN(CC2CCOCC2)CC1
InChIInChI=1S/C28H46N6O5/c29-23-28(3-5-30(6-4-28)21-24-1-15-37-16-2-24)27(36)34-9-7-32(8-10-34)25(22-31-11-17-38-18-12-31)26(35)33-13-19-39-20-14-33/h24-25H,1-22H2/t25-/m0/s1
InChIKeyOELPEUWDMSWLCF-VWLOTQADSA-N
MW546.71 g/mol
LogP-0.28
Rot. Bonds7

About 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile

4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile (PubChem CID 156856623) has the molecular formula C28H46N6O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile
PubChem CID156856623
Molecular FormulaC28H46N6O5
Molecular Weight546.71 g/mol
Exact Mass546.35
IUPAC Name4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCN([C@@H](CN3CCOCC3)C(=O)N3CCOCC3)CC2)CCN(CC2CCOCC2)CC1
InChIInChI=1S/C28H46N6O5/c29-23-28(3-5-30(6-4-28)21-24-1-15-37-16-2-24)27(36)34-9-7-32(8-10-34)25(22-31-11-17-38-18-12-31)26(35)33-13-19-39-20-14-33/h24-25H,1-22H2/t25-/m0/s1
InChIKeyOELPEUWDMSWLCF-VWLOTQADSA-N
XLogP-0.28
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile (CID 156856623) is 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile is N#CC1(C(=O)N2CCN([C@@H](CN3CCOCC3)C(=O)N3CCOCC3)CC2)CCN(CC2CCOCC2)CC1.
What is the InChIKey of 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile?
The InChIKey is OELPEUWDMSWLCF-VWLOTQADSA-N. The full InChI is InChI=1S/C28H46N6O5/c29-23-28(3-5-30(6-4-28)21-24-1-15-37-16-2-24)27(36)34-9-7-32(8-10-34)25(22-31-11-17-38-18-12-31)26(35)33-13-19-39-20-14-33/h24-25H,1-22H2/t25-/m0/s1.
What are the key properties of 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile?
4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile has a molecular weight of 546.71 g/mol, XLogP of -0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-1,3-dimorpholin-4-yl-1-oxopropan-2-yl]piperazine-1-carbonyl]-1-(oxan-4-ylmethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 156856623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).