methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate

C24H37N3O3 — CID 42533077

IUPACmethyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C24H37N3O3/c1-20(8-11-24(29)30-2)25-14-12-21(13-15-25)9-10-23(28)27-18-16-26(17-19-27)22-6-4-3-5-7-22/h3-7,20-21H,8-19H2,1-2H3/t20-/m0/s1
InChIKeySNLKPZKGLKZJSA-FQEVSTJZSA-N
MW415.58 g/mol
LogP3.17
Rot. Bonds8

About methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate

methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate (PubChem CID 42533077) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate
PubChem CID42533077
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Namemethyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C24H37N3O3/c1-20(8-11-24(29)30-2)25-14-12-21(13-15-25)9-10-23(28)27-18-16-26(17-19-27)22-6-4-3-5-7-22/h3-7,20-21H,8-19H2,1-2H3/t20-/m0/s1
InChIKeySNLKPZKGLKZJSA-FQEVSTJZSA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 84577370
3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42101690
3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42100928
1-(4-phenylpiperazin-1-yl)-3-[1-(pyrazolidine-4-carbonyl)piperidin-4-yl]propan-1-one
CID 134089921
3-cyclopentyl-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]propan-1-one
CID 92756535
1-(4-ethylpiperazin-1-yl)-3-[1-[1-(2-methoxyphenyl)propan-2-yl]piperidin-4-yl]propan-1-one
CID 45233276
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenylurea
CID 42767183
3-(1-benzoylpiperidin-4-yl)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 91913389
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 51097137
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate
CID 158079715

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate?
The IUPAC name of methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate (CID 42533077) is methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate.
What is the SMILES notation for methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate?
The canonical SMILES for methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate is COC(=O)CC[C@H](C)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate?
The InChIKey is SNLKPZKGLKZJSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-20(8-11-24(29)30-2)25-14-12-21(13-15-25)9-10-23(28)27-18-16-26(17-19-27)22-6-4-3-5-7-22/h3-7,20-21H,8-19H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate?
methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate has a molecular weight of 415.58 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate is sourced from PubChem (CID 42533077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).