4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one

C25H29N3O4 — CID 68748890

IUPAC4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(C(=O)N3CCNC(=O)C3)cc2)C1)c1cccc2c1OCO2
InChIInChI=1S/C25H29N3O4/c1-16(21-3-2-4-22-24(21)32-15-31-22)27-20-10-9-19(13-20)17-5-7-18(8-6-17)25(30)28-12-11-26-23(29)14-28/h2-8,16,19-20,27H,9-15H2,1H3,(H,26,29)/t16-,19-,20+/m1/s1
InChIKeyXPRKKHBQACGZGR-AHRSYUTCSA-N
MW435.52 g/mol
LogP2.97
Rot. Bonds5

About 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one

4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one (PubChem CID 68748890) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
PubChem CID68748890
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(C(=O)N3CCNC(=O)C3)cc2)C1)c1cccc2c1OCO2
InChIInChI=1S/C25H29N3O4/c1-16(21-3-2-4-22-24(21)32-15-31-22)27-20-10-9-19(13-20)17-5-7-18(8-6-17)25(30)28-12-11-26-23(29)14-28/h2-8,16,19-20,27H,9-15H2,1H3,(H,26,29)/t16-,19-,20+/m1/s1
InChIKeyXPRKKHBQACGZGR-AHRSYUTCSA-N
XLogP2.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one with MolForge

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Related Compounds

5-[3-[1-(1,3-benzodioxol-4-yl)ethylamino]cyclopentyl]-1H-pyridin-2-one
CID 90900163
4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
CID 91582215
cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
CID 67814910
N-[1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
CID 77360457
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride
CID 142764362
(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide
CID 119283797
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107021530
(2R)-2-amino-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 119283789
4-(4-hydrazinylbenzoyl)piperazin-2-one
CID 62241624

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one?
The IUPAC name of 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one (CID 68748890) is 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one?
The canonical SMILES for 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one is C[C@@H](N[C@H]1CC[C@@H](c2ccc(C(=O)N3CCNC(=O)C3)cc2)C1)c1cccc2c1OCO2.
What is the InChIKey of 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one?
The InChIKey is XPRKKHBQACGZGR-AHRSYUTCSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16(21-3-2-4-22-24(21)32-15-31-22)27-20-10-9-19(13-20)17-5-7-18(8-6-17)25(30)28-12-11-26-23(29)14-28/h2-8,16,19-20,27H,9-15H2,1H3,(H,26,29)/t16-,19-,20+/m1/s1.
What are the key properties of 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one?
4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one has a molecular weight of 435.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one is sourced from PubChem (CID 68748890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).