N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide

C21H36N4O4 — CID 134790054

IUPACN-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)N1CCOC2(CCN(C(=O)C3CCN(C)CC3)CC2)C1
InChIInChI=1S/C21H36N4O4/c1-17(26)22-9-3-4-19(27)25-14-15-29-21(16-25)7-12-24(13-8-21)20(28)18-5-10-23(2)11-6-18/h18H,3-16H2,1-2H3,(H,22,26)
InChIKeyKBQSAAVWWDSNGP-UHFFFAOYSA-N
MW408.54 g/mol
LogP0.46
Rot. Bonds5

About N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide

N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide (PubChem CID 134790054) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide.

Molecular Properties

Compound NameN-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide
PubChem CID134790054
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC NameN-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)N1CCOC2(CCN(C(=O)C3CCN(C)CC3)CC2)C1
InChIInChI=1S/C21H36N4O4/c1-17(26)22-9-3-4-19(27)25-14-15-29-21(16-25)7-12-24(13-8-21)20(28)18-5-10-23(2)11-6-18/h18H,3-16H2,1-2H3,(H,22,26)
InChIKeyKBQSAAVWWDSNGP-UHFFFAOYSA-N
XLogP0.46
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide?
The IUPAC name of N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide (CID 134790054) is N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide.
What is the SMILES notation for N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide?
The canonical SMILES for N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide is CC(=O)NCCCC(=O)N1CCOC2(CCN(C(=O)C3CCN(C)CC3)CC2)C1.
What is the InChIKey of N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide?
The InChIKey is KBQSAAVWWDSNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-17(26)22-9-3-4-19(27)25-14-15-29-21(16-25)7-12-24(13-8-21)20(28)18-5-10-23(2)11-6-18/h18H,3-16H2,1-2H3,(H,22,26).
What are the key properties of N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide?
N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide has a molecular weight of 408.54 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-(1-methylpiperidine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutyl]acetamide is sourced from PubChem (CID 134790054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).