4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid

C22H25ClN2O2 — CID 171769087

IUPAC4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN([C@@H]3CCCCc4c(Cl)cccc43)CC2)cc1
InChIInChI=1S/C22H25ClN2O2/c23-20-6-3-5-19-18(20)4-1-2-7-21(19)25-14-12-24(13-15-25)17-10-8-16(9-11-17)22(26)27/h3,5-6,8-11,21H,1-2,4,7,12-15H2,(H,26,27)/t21-/m1/s1
InChIKeyORSPBDWRRPVAGA-OAQYLSRUSA-N
MW384.91 g/mol
LogP4.63
Rot. Bonds3

About 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid

4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid (PubChem CID 171769087) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid
PubChem CID171769087
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN([C@@H]3CCCCc4c(Cl)cccc43)CC2)cc1
InChIInChI=1S/C22H25ClN2O2/c23-20-6-3-5-19-18(20)4-1-2-7-21(19)25-14-12-24(13-15-25)17-10-8-16(9-11-17)22(26)27/h3,5-6,8-11,21H,1-2,4,7,12-15H2,(H,26,27)/t21-/m1/s1
InChIKeyORSPBDWRRPVAGA-OAQYLSRUSA-N
XLogP4.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

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4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
N-[2-(4-phenylpiperazin-1-yl)cyclododecylidene]hydroxylamine
CID 4249511
2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one
CID 3063748
4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 171768977
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
(NZ)-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]cyclododecylidene]hydroxylamine
CID 6158664
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
2-[4-(3-chlorophenyl)piperazin-1-yl]cyclopentan-1-one
CID 62053498
(E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
CID 6445101
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid (CID 171769087) is 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN([C@@H]3CCCCc4c(Cl)cccc43)CC2)cc1.
What is the InChIKey of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid?
The InChIKey is ORSPBDWRRPVAGA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c23-20-6-3-5-19-18(20)4-1-2-7-21(19)25-14-12-24(13-15-25)17-10-8-16(9-11-17)22(26)27/h3,5-6,8-11,21H,1-2,4,7,12-15H2,(H,26,27)/t21-/m1/s1.
What are the key properties of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid?
4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid has a molecular weight of 384.91 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 171769087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).