1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine

C22H26BrN3 — CID 155289391

IUPAC1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine
SMILESCc1cccc([C@@H]2C=C[C@H](N3CCN(c4cncc(Br)c4)CC3)CC2)c1
InChIInChI=1S/C22H26BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-5,7,13-16,18,21H,6,8-12H2,1H3/t18-,21+/m1/s1
InChIKeyDZSQRTQAFFIBEC-NQIIRXRSSA-N
MW412.38 g/mol
LogP4.78
Rot. Bonds3

About 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine

1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine (PubChem CID 155289391) has the molecular formula C22H26BrN3 and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine
PubChem CID155289391
Molecular FormulaC22H26BrN3
Molecular Weight412.38 g/mol
Exact Mass411.13
IUPAC Name1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine
SMILESCc1cccc([C@@H]2C=C[C@H](N3CCN(c4cncc(Br)c4)CC3)CC2)c1
InChIInChI=1S/C22H26BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-5,7,13-16,18,21H,6,8-12H2,1H3/t18-,21+/m1/s1
InChIKeyDZSQRTQAFFIBEC-NQIIRXRSSA-N
XLogP4.78
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Brompheniramine
CID 6834
Zimelidine
CID 5365247
Dexbrompheniramine
CID 16960
Zimelidine Dihydrochloride
CID 6436006
2-(4-Bromophenyl)-5-pentylpyridine
CID 3092175
(2E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine
CID 5458656
TRPV6 inhibitor cis-22 a
CID 155289389
3-[5-(4-Bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
CID 122193501
(-)-Brompheniramine
CID 6328079
Zimelidine hydrochloride
CID 22313112
Piperazine, 1-(3-amino-5-bromo-4-pyridyl)-4-(p-tolyl)-
CID 97232
1-(4-Phenylcyclohexyl)-4-(pyridin-3-ylmethyl)piperazine
CID 786338

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine (CID 155289391) is 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine is Cc1cccc([C@@H]2C=C[C@H](N3CCN(c4cncc(Br)c4)CC3)CC2)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine?
The InChIKey is DZSQRTQAFFIBEC-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H26BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-5,7,13-16,18,21H,6,8-12H2,1H3/t18-,21+/m1/s1.
What are the key properties of 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine?
1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine has a molecular weight of 412.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine is sourced from PubChem (CID 155289391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).