1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride

C29H48ClN3O — CID 23142086

IUPAC1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride
SMILESCCCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2CCC3(CC2)CC3)CC1.Cl
InChIInChI=1S/C29H47N3O.ClH/c1-3-4-5-16-30-19-21-32(22-20-30)28-7-6-25(31-17-10-26(33-2)11-18-31)23-27(28)24-8-12-29(13-9-24)14-15-29;/h6-7,23-24,26H,3-5,8-22H2,1-2H3;1H
InChIKeyISGHKQYHOKAEKR-UHFFFAOYSA-N
MW490.18 g/mol
LogP6.47
Rot. Bonds8

About 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride

1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride (PubChem CID 23142086) has the molecular formula C29H48ClN3O and a molecular weight of 490.18 g/mol. Its IUPAC name is 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride
PubChem CID23142086
Molecular FormulaC29H48ClN3O
Molecular Weight490.18 g/mol
Exact Mass489.35
IUPAC Name1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride
SMILESCCCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2CCC3(CC2)CC3)CC1.Cl
InChIInChI=1S/C29H47N3O.ClH/c1-3-4-5-16-30-19-21-32(22-20-30)28-7-6-25(31-17-10-26(33-2)11-18-31)23-27(28)24-8-12-29(13-9-24)14-15-29;/h6-7,23-24,26H,3-5,8-22H2,1-2H3;1H
InChIKeyISGHKQYHOKAEKR-UHFFFAOYSA-N
XLogP6.47
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.18
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
CID 23142123
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141550
1-(2-methoxyethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine
CID 23143101
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141710
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23142251
4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine
CID 69220213
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine
CID 23142252
1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141658
1-(2-methoxyethyl)-4-(4-piperidin-1-yl-2-spiro[2.5]octan-6-ylphenyl)piperazine
CID 23142219
1-pentyl-4-(2-spiro[2.5]octan-6-ylphenyl)piperazine
CID 23142276
1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride
CID 68977142
2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride
CID 23142152

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride?
The IUPAC name of 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride (CID 23142086) is 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride.
What is the SMILES notation for 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride?
The canonical SMILES for 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride is CCCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2CCC3(CC2)CC3)CC1.Cl.
What is the InChIKey of 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride?
The InChIKey is ISGHKQYHOKAEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O.ClH/c1-3-4-5-16-30-19-21-32(22-20-30)28-7-6-25(31-17-10-26(33-2)11-18-31)23-27(28)24-8-12-29(13-9-24)14-15-29;/h6-7,23-24,26H,3-5,8-22H2,1-2H3;1H.
What are the key properties of 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride?
1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride has a molecular weight of 490.18 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride is sourced from PubChem (CID 23142086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).