4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride

C30H46ClN3O2 — CID 23141772

IUPAC4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride
SMILESC1=C(c2cc(N3CCOCC3)ccc2N2CCN(CC3CCOCC3)CC2)CCC2(C1)CCCC2.Cl
InChIInChI=1S/C30H45N3O2.ClH/c1-2-10-30(9-1)11-5-26(6-12-30)28-23-27(32-17-21-35-22-18-32)3-4-29(28)33-15-13-31(14-16-33)24-25-7-19-34-20-8-25;/h3-5,23,25H,1-2,6-22,24H2;1H
InChIKeyOZOKTUGRQSCZAM-UHFFFAOYSA-N
MW516.17 g/mol
LogP5.62
Rot. Bonds5

About 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride

4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride (PubChem CID 23141772) has the molecular formula C30H46ClN3O2 and a molecular weight of 516.17 g/mol. Its IUPAC name is 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride
PubChem CID23141772
Molecular FormulaC30H46ClN3O2
Molecular Weight516.17 g/mol
Exact Mass515.33
IUPAC Name4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride
SMILESC1=C(c2cc(N3CCOCC3)ccc2N2CCN(CC3CCOCC3)CC2)CCC2(C1)CCCC2.Cl
InChIInChI=1S/C30H45N3O2.ClH/c1-2-10-30(9-1)11-5-26(6-12-30)28-23-27(32-17-21-35-22-18-32)3-4-29(28)33-15-13-31(14-16-33)24-25-7-19-34-20-8-25;/h3-5,23,25H,1-2,6-22,24H2;1H
InChIKeyOZOKTUGRQSCZAM-UHFFFAOYSA-N
XLogP5.62
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.17
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride?
The IUPAC name of 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride (CID 23141772) is 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride?
The canonical SMILES for 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride is C1=C(c2cc(N3CCOCC3)ccc2N2CCN(CC3CCOCC3)CC2)CCC2(C1)CCCC2.Cl.
What is the InChIKey of 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride?
The InChIKey is OZOKTUGRQSCZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O2.ClH/c1-2-10-30(9-1)11-5-26(6-12-30)28-23-27(32-17-21-35-22-18-32)3-4-29(28)33-15-13-31(14-16-33)24-25-7-19-34-20-8-25;/h3-5,23,25H,1-2,6-22,24H2;1H.
What are the key properties of 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride?
4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride has a molecular weight of 516.17 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-spiro[4.5]dec-8-en-8-ylphenyl]morpholine;hydrochloride is sourced from PubChem (CID 23141772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).