1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride

C28H42ClN3O — CID 23142641

IUPAC1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride
SMILESCOC1CCN(c2ccc(N3CCN(CC4CC4)CC3)c(C3=CCC4(CC3)CC4)c2)CC1.Cl
InChIInChI=1S/C28H41N3O.ClH/c1-32-25-8-14-30(15-9-25)24-4-5-27(31-18-16-29(17-19-31)21-22-2-3-22)26(20-24)23-6-10-28(11-7-23)12-13-28;/h4-6,20,22,25H,2-3,7-19,21H2,1H3;1H
InChIKeyBGFMCRAGWSDSQF-UHFFFAOYSA-N
MW472.12 g/mol
LogP5.60
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride

1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride (PubChem CID 23142641) has the molecular formula C28H42ClN3O and a molecular weight of 472.12 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride
PubChem CID23142641
Molecular FormulaC28H42ClN3O
Molecular Weight472.12 g/mol
Exact Mass471.30
IUPAC Name1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride
SMILESCOC1CCN(c2ccc(N3CCN(CC4CC4)CC3)c(C3=CCC4(CC3)CC4)c2)CC1.Cl
InChIInChI=1S/C28H41N3O.ClH/c1-32-25-8-14-30(15-9-25)24-4-5-27(31-18-16-29(17-19-31)21-22-2-3-22)26(20-24)23-6-10-28(11-7-23)12-13-28;/h4-6,20,22,25H,2-3,7-19,21H2,1H3;1H
InChIKeyBGFMCRAGWSDSQF-UHFFFAOYSA-N
XLogP5.60
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.12
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride (CID 23142641) is 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride is COC1CCN(c2ccc(N3CCN(CC4CC4)CC3)c(C3=CCC4(CC3)CC4)c2)CC1.Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride?
The InChIKey is BGFMCRAGWSDSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O.ClH/c1-32-25-8-14-30(15-9-25)24-4-5-27(31-18-16-29(17-19-31)21-22-2-3-22)26(20-24)23-6-10-28(11-7-23)12-13-28;/h4-6,20,22,25H,2-3,7-19,21H2,1H3;1H.
What are the key properties of 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride?
1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride has a molecular weight of 472.12 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride is sourced from PubChem (CID 23142641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).