1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine

C24H35N3O — CID 7111600

IUPAC1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C2CCN(C[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1
InChIInChI=1S/C24H35N3O/c1-28-24-5-3-2-4-23(24)27-14-12-26(13-15-27)22-8-10-25(11-9-22)18-21-17-19-6-7-20(21)16-19/h2-7,19-22H,8-18H2,1H3/t19-,20-,21+/m1/s1
InChIKeyYDPTYMYWKPPRFW-NJYVYQBISA-N
MW381.56 g/mol
LogP3.49
Rot. Bonds5

About 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine

1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine (PubChem CID 7111600) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
PubChem CID7111600
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C2CCN(C[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1
InChIInChI=1S/C24H35N3O/c1-28-24-5-3-2-4-23(24)27-14-12-26(13-15-27)22-8-10-25(11-9-22)18-21-17-19-6-7-20(21)16-19/h2-7,19-22H,8-18H2,1H3/t19-,20-,21+/m1/s1
InChIKeyYDPTYMYWKPPRFW-NJYVYQBISA-N
XLogP3.49
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine
CID 7329180
1-[1-(2-methoxyethyl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 91811532
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 11897034
1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 5115878
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 1332232
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine
CID 157488175
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)-2-methylpiperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3,4-dichlorophenyl)piperazine;1-(2-chlorophenyl)-4-(4-ethylcyclohexyl)piperazine
CID 159504521
1-(2-methoxyphenyl)-4-[(1S,3R)-3-methylcyclopentyl]piperazine
CID 782078
4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexan-1-amine
CID 10708578
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-cycloheptylpiperazine
CID 742638
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-cycloheptylpiperazine
CID 98125656

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine (CID 7111600) is 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(C2CCN(C[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1.
What is the InChIKey of 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is YDPTYMYWKPPRFW-NJYVYQBISA-N. The full InChI is InChI=1S/C24H35N3O/c1-28-24-5-3-2-4-23(24)27-14-12-26(13-15-27)22-8-10-25(11-9-22)18-21-17-19-6-7-20(21)16-19/h2-7,19-22H,8-18H2,1H3/t19-,20-,21+/m1/s1.
What are the key properties of 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine?
1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 381.56 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 7111600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).