1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one

C24H39N5O — CID 126464361

IUPAC1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one
SMILESCCN1CCN(C(=O)CC[C@H]2CN(Cc3cccnc3)CC[C@H]2N2CCCC2)CC1
InChIInChI=1S/C24H39N5O/c1-2-26-14-16-29(17-15-26)24(30)8-7-22-20-27(19-21-6-5-10-25-18-21)13-9-23(22)28-11-3-4-12-28/h5-6,10,18,22-23H,2-4,7-9,11-17,19-20H2,1H3/t22-,23+/m0/s1
InChIKeyKGSUWGJRZQXOKZ-XZOQPEGZSA-N
MW413.61 g/mol
LogP2.31
Rot. Bonds7

About 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one

1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one (PubChem CID 126464361) has the molecular formula C24H39N5O and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one
PubChem CID126464361
Molecular FormulaC24H39N5O
Molecular Weight413.61 g/mol
Exact Mass413.32
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one
SMILESCCN1CCN(C(=O)CC[C@H]2CN(Cc3cccnc3)CC[C@H]2N2CCCC2)CC1
InChIInChI=1S/C24H39N5O/c1-2-26-14-16-29(17-15-26)24(30)8-7-22-20-27(19-21-6-5-10-25-18-21)13-9-23(22)28-11-3-4-12-28/h5-6,10,18,22-23H,2-4,7-9,11-17,19-20H2,1H3/t22-,23+/m0/s1
InChIKeyKGSUWGJRZQXOKZ-XZOQPEGZSA-N
XLogP2.31
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one with MolForge

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Related Compounds

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759209
1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
CID 45189885
1-(4-ethylpiperazin-1-yl)-3-(pyridin-3-ylmethylamino)propan-1-one
CID 109017464
N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 56857665
3-ethyl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 114510870
(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 95804985
1-ethyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 72837378
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645
azocan-1-yl-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96573815
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
piperazin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56874648
oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
CID 2912313

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one (CID 126464361) is 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one is CCN1CCN(C(=O)CC[C@H]2CN(Cc3cccnc3)CC[C@H]2N2CCCC2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one?
The InChIKey is KGSUWGJRZQXOKZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H39N5O/c1-2-26-14-16-29(17-15-26)24(30)8-7-22-20-27(19-21-6-5-10-25-18-21)13-9-23(22)28-11-3-4-12-28/h5-6,10,18,22-23H,2-4,7-9,11-17,19-20H2,1H3/t22-,23+/m0/s1.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one?
1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one has a molecular weight of 413.61 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one is sourced from PubChem (CID 126464361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).