[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium

C22H34N3O2+ — CID 2557263

IUPAC[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH2+][C@@H](C)[C@@H]3C[C@@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-16(21-14-17-3-4-18(21)13-17)23-15-22(26)25-11-9-24(10-12-25)19-5-7-20(27-2)8-6-19/h5-8,16-18,21,23H,3-4,9-15H2,1-2H3/p+1/t16-,17+,18-,21-/m0/s1
InChIKeyPGCRIIMGDBKTRY-NYUBLWNDSA-O
MW372.53 g/mol
LogP1.73
Rot. Bonds6

About [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium

[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium (PubChem CID 2557263) has the molecular formula C22H34N3O2+ and a molecular weight of 372.53 g/mol. Its IUPAC name is [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
PubChem CID2557263
Molecular FormulaC22H34N3O2+
Molecular Weight372.53 g/mol
Exact Mass372.26
IUPAC Name[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH2+][C@@H](C)[C@@H]3C[C@@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-16(21-14-17-3-4-18(21)13-17)23-15-22(26)25-11-9-24(10-12-25)19-5-7-20(27-2)8-6-19/h5-8,16-18,21,23H,3-4,9-15H2,1-2H3/p+1/t16-,17+,18-,21-/m0/s1
InChIKeyPGCRIIMGDBKTRY-NYUBLWNDSA-O
XLogP1.73
TPSA49.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 98301658
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085
2-bicyclo[2.2.1]heptanyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51261936
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
CID 8593616
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 40823711
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
2-cyclopropyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110416964
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium (CID 2557263) is [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium is COc1ccc(N2CCN(C(=O)C[NH2+][C@@H](C)[C@@H]3C[C@@H]4CC[C@H]3C4)CC2)cc1.
What is the InChIKey of [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium?
The InChIKey is PGCRIIMGDBKTRY-NYUBLWNDSA-O. The full InChI is InChI=1S/C22H33N3O2/c1-16(21-14-17-3-4-18(21)13-17)23-15-22(26)25-11-9-24(10-12-25)19-5-7-20(27-2)8-6-19/h5-8,16-18,21,23H,3-4,9-15H2,1-2H3/p+1/t16-,17+,18-,21-/m0/s1.
What are the key properties of [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium?
[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium has a molecular weight of 372.53 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 2557263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).