8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

C18H31N3O2 — CID 12790499

IUPAC8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCC1CN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CCN1
InChIInChI=1S/C18H31N3O2/c1-15-14-20(11-8-19-15)9-4-5-10-21-16(22)12-18(13-17(21)23)6-2-3-7-18/h15,19H,2-14H2,1H3
InChIKeyGAQRISPGKKYRBU-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.77
Rot. Bonds5

About 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 12790499) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID12790499
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCC1CN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CCN1
InChIInChI=1S/C18H31N3O2/c1-15-14-20(11-8-19-15)9-4-5-10-21-16(22)12-18(13-17(21)23)6-2-3-7-18/h15,19H,2-14H2,1H3
InChIKeyGAQRISPGKKYRBU-UHFFFAOYSA-N
XLogP1.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 12790499) is 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is CC1CN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CCN1.
What is the InChIKey of 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is GAQRISPGKKYRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-15-14-20(11-8-19-15)9-4-5-10-21-16(22)12-18(13-17(21)23)6-2-3-7-18/h15,19H,2-14H2,1H3.
What are the key properties of 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 321.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-methylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 12790499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).