1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one

C22H35N5O2 — CID 129086287

IUPAC1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(C[C@H](N)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C22H35N5O2/c1-2-3-4-21(28)26-11-7-18(8-12-26)17-20(23)22(29)27-15-13-25(14-16-27)19-5-9-24-10-6-19/h5-6,9-10,18,20H,2-4,7-8,11-17,23H2,1H3/t20-/m0/s1
InChIKeyWPRLMZFVUYUISM-FQEVSTJZSA-N
MW401.56 g/mol
LogP1.88
Rot. Bonds7

About 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one

1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one (PubChem CID 129086287) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one
PubChem CID129086287
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(C[C@H](N)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C22H35N5O2/c1-2-3-4-21(28)26-11-7-18(8-12-26)17-20(23)22(29)27-15-13-25(14-16-27)19-5-9-24-10-6-19/h5-6,9-10,18,20H,2-4,7-8,11-17,23H2,1H3/t20-/m0/s1
InChIKeyWPRLMZFVUYUISM-FQEVSTJZSA-N
XLogP1.88
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one with MolForge

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Related Compounds

(2S)-2-amino-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 129072550
(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 129094175
5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 134069474
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid
CID 139347387
ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate
CID 18918596
1-[4-(2-methylpropyl)piperidin-1-yl]pentan-1-one
CID 171554697
2-amino-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 43650090
2-[1-[3-(4-pyridin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 21462820
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
CID 166191715
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one (CID 129086287) is 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one is CCCCC(=O)N1CCC(C[C@H](N)C(=O)N2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one?
The InChIKey is WPRLMZFVUYUISM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-2-3-4-21(28)26-11-7-18(8-12-26)17-20(23)22(29)27-15-13-25(14-16-27)19-5-9-24-10-6-19/h5-6,9-10,18,20H,2-4,7-8,11-17,23H2,1H3/t20-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one?
1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one has a molecular weight of 401.56 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 129086287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).