1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate

C97H136Cl3F2N12O7+ — CID 159197268

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(c3cc(Cl)ccc3OC)CC2)CC1.CCOC(=O)[N+]12CCCC1CC(N1CCN(c3ccccc3Cl)CC1)C2.COc1cc(F)c(F)cc1N1CCN(CC2CCC3C=CC32)CC1.COc1ccc(Cl)cc1N1CCN(CC2CC3C=CC2C3)CC1.Cc1ccc(C)c(N2CCN(C3CC4CCC(C4)C3)CC2)c1
InChIInChI=1S/C20H29ClN3O2.C20H30N2.C19H28ClN3O3.C19H25ClN2O.C19H24F2N2O/c1-2-26-20(25)24-13-5-6-17(24)14-16(15-24)22-9-11-23(12-10-22)19-8-4-3-7-18(19)21;1-15-3-4-16(2)20(11-15)22-9-7-21(8-10-22)19-13-17-5-6-18(12-17)14-19;1-3-26-19(24)23-8-6-16(7-9-23)21-10-12-22(13-11-21)17-14-15(20)4-5-18(17)25-2;1-23-19-5-4-17(20)12-18(19)22-8-6-21(7-9-22)13-16-11-14-2-3-15(16)10-14;1-24-19-11-17(21)16(20)10-18(19)23-8-6-22(7-9-23)12-14-3-2-13-4-5-15(13)14/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3;3-4,11,17-19H,5-10,12-14H2,1-2H3;4-5,14,16H,3,6-13H2,1-2H3;2-5,12,14-16H,6-11,13H2,1H3;4-5,10-11,13-15H,2-3,6-9,12H2,1H3/q+1;;;;
InChIKeyNNJCTOVFXNZZBY-UHFFFAOYSA-N
MW1726.59 g/mol
LogP17.46
Rot. Bonds17

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate (PubChem CID 159197268) has the molecular formula C97H136Cl3F2N12O7+ and a molecular weight of 1726.59 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate
PubChem CID159197268
Molecular FormulaC97H136Cl3F2N12O7+
Molecular Weight1726.59 g/mol
Exact Mass1723.97
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(c3cc(Cl)ccc3OC)CC2)CC1.CCOC(=O)[N+]12CCCC1CC(N1CCN(c3ccccc3Cl)CC1)C2.COc1cc(F)c(F)cc1N1CCN(CC2CCC3C=CC32)CC1.COc1ccc(Cl)cc1N1CCN(CC2CC3C=CC2C3)CC1.Cc1ccc(C)c(N2CCN(C3CC4CCC(C4)C3)CC2)c1
InChIInChI=1S/C20H29ClN3O2.C20H30N2.C19H28ClN3O3.C19H25ClN2O.C19H24F2N2O/c1-2-26-20(25)24-13-5-6-17(24)14-16(15-24)22-9-11-23(12-10-22)19-8-4-3-7-18(19)21;1-15-3-4-16(2)20(11-15)22-9-7-21(8-10-22)19-13-17-5-6-18(12-17)14-19;1-3-26-19(24)23-8-6-16(7-9-23)21-10-12-22(13-11-21)17-14-15(20)4-5-18(17)25-2;1-23-19-5-4-17(20)12-18(19)22-8-6-21(7-9-22)13-16-11-14-2-3-15(16)10-14;1-24-19-11-17(21)16(20)10-18(19)23-8-6-22(7-9-23)12-14-3-2-13-4-5-15(13)14/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3;3-4,11,17-19H,5-10,12-14H2,1-2H3;4-5,14,16H,3,6-13H2,1-2H3;2-5,12,14-16H,6-11,13H2,1H3;4-5,10-11,13-15H,2-3,6-9,12H2,1H3/q+1;;;;
InChIKeyNNJCTOVFXNZZBY-UHFFFAOYSA-N
XLogP17.46
TPSA115.93 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.59
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate (CID 159197268) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate is CCOC(=O)N1CCC(N2CCN(c3cc(Cl)ccc3OC)CC2)CC1.CCOC(=O)[N+]12CCCC1CC(N1CCN(c3ccccc3Cl)CC1)C2.COc1cc(F)c(F)cc1N1CCN(CC2CCC3C=CC32)CC1.COc1ccc(Cl)cc1N1CCN(CC2CC3C=CC2C3)CC1.Cc1ccc(C)c(N2CCN(C3CC4CCC(C4)C3)CC2)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate?
The InChIKey is NNJCTOVFXNZZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN3O2.C20H30N2.C19H28ClN3O3.C19H25ClN2O.C19H24F2N2O/c1-2-26-20(25)24-13-5-6-17(24)14-16(15-24)22-9-11-23(12-10-22)19-8-4-3-7-18(19)21;1-15-3-4-16(2)20(11-15)22-9-7-21(8-10-22)19-13-17-5-6-18(12-17)14-19;1-3-26-19(24)23-8-6-16(7-9-23)21-10-12-22(13-11-21)17-14-15(20)4-5-18(17)25-2;1-23-19-5-4-17(20)12-18(19)22-8-6-21(7-9-22)13-16-11-14-2-3-15(16)10-14;1-24-19-11-17(21)16(20)10-18(19)23-8-6-22(7-9-23)12-14-3-2-13-4-5-15(13)14/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3;3-4,11,17-19H,5-10,12-14H2,1-2H3;4-5,14,16H,3,6-13H2,1-2H3;2-5,12,14-16H,6-11,13H2,1H3;4-5,10-11,13-15H,2-3,6-9,12H2,1H3/q+1;;;;.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate has a molecular weight of 1726.59 g/mol, XLogP of 17.46, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(5-chloro-2-methoxyphenyl)piperazine;1-(2-bicyclo[3.2.0]hept-6-enylmethyl)-4-(4,5-difluoro-2-methoxyphenyl)piperazine;1-(3-bicyclo[3.2.1]octanyl)-4-(2,5-dimethylphenyl)piperazine;ethyl 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate;ethyl 2-[4-(2-chlorophenyl)piperazin-1-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-carboxylate is sourced from PubChem (CID 159197268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).