[(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol

C22H34ClN3O — CID 165421865

IUPAC[(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2CCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H34ClN3O/c1-2-22(17-27)16-20-7-8-21(22)26(20)10-4-9-24-11-13-25(14-12-24)19-6-3-5-18(23)15-19/h3,5-6,15,20-21,27H,2,4,7-14,16-17H2,1H3/t20-,21+,22-/m1/s1
InChIKeyQDNQBTXEZLRBQE-BHIFYINESA-N
MW391.99 g/mol
LogP3.48
Rot. Bonds7

About [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol

[(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 165421865) has the molecular formula C22H34ClN3O and a molecular weight of 391.99 g/mol. Its IUPAC name is [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID165421865
Molecular FormulaC22H34ClN3O
Molecular Weight391.99 g/mol
Exact Mass391.24
IUPAC Name[(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2CCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H34ClN3O/c1-2-22(17-27)16-20-7-8-21(22)26(20)10-4-9-24-11-13-25(14-12-24)19-6-3-5-18(23)15-19/h3,5-6,15,20-21,27H,2,4,7-14,16-17H2,1H3/t20-,21+,22-/m1/s1
InChIKeyQDNQBTXEZLRBQE-BHIFYINESA-N
XLogP3.48
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.99
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol with MolForge

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Related Compounds

[1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidin-3-yl]methanol
CID 131905298
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
[1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624887
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium
CID 20756629
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine
CID 10571609
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-1-yl)propyl]piperazine
CID 22029328
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-oxazepan-6-ol
CID 70730770
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate
CID 10621874
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-3-ethyl-1H-indol-2-one
CID 24854111
(7aS)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 990015
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyclopropylpropan-2-amine
CID 60866133

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol (CID 165421865) is [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2CCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is QDNQBTXEZLRBQE-BHIFYINESA-N. The full InChI is InChI=1S/C22H34ClN3O/c1-2-22(17-27)16-20-7-8-21(22)26(20)10-4-9-24-11-13-25(14-12-24)19-6-3-5-18(23)15-19/h3,5-6,15,20-21,27H,2,4,7-14,16-17H2,1H3/t20-,21+,22-/m1/s1.
What are the key properties of [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
[(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 391.99 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 165421865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).