4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one

C23H44N2O — CID 166678947

IUPAC4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one
SMILESCCCCCC(C)CN1CCC2(CC1)CCN(C(=O)CCC(C)C)CC2
InChIInChI=1S/C23H44N2O/c1-5-6-7-8-21(4)19-24-15-11-23(12-16-24)13-17-25(18-14-23)22(26)10-9-20(2)3/h20-21H,5-19H2,1-4H3
InChIKeyVLXVTBUPZSKOER-UHFFFAOYSA-N
MW364.62 g/mol
LogP5.34
Rot. Bonds9

About 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one

4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one (PubChem CID 166678947) has the molecular formula C23H44N2O and a molecular weight of 364.62 g/mol. Its IUPAC name is 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one
PubChem CID166678947
Molecular FormulaC23H44N2O
Molecular Weight364.62 g/mol
Exact Mass364.35
IUPAC Name4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one
SMILESCCCCCC(C)CN1CCC2(CC1)CCN(C(=O)CCC(C)C)CC2
InChIInChI=1S/C23H44N2O/c1-5-6-7-8-21(4)19-24-15-11-23(12-16-24)13-17-25(18-14-23)22(26)10-9-20(2)3/h20-21H,5-19H2,1-4H3
InChIKeyVLXVTBUPZSKOER-UHFFFAOYSA-N
XLogP5.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one
CID 155579599
ethane;1-[9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
CID 155707184
9-methyl-3-(2-methylhexyl)-3,9-diazaspiro[5.5]undecane
CID 170250361
1-(2,7-diazaspiro[3.5]nonan-7-yl)-4-methylpentan-1-one
CID 137433036
1-(5-azaspiro[2.4]heptan-5-yl)-4-methylpentan-1-one
CID 166169822
4-methyl-1-[9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-4-en-1-one
CID 170953549
1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one
CID 166678575
9-methyl-1-pyrrolidin-1-yltetradecan-1-one
CID 91705079
1-[4-(2-methylpropyl)piperazin-1-yl]pentan-1-one
CID 113072856
4,4-dimethyl-1-[7-(2-methylpentyl)-2,7-diazaspiro[3.5]nonan-2-yl]hexan-1-one
CID 166800698
1-[7-(2-methylpentyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(pentan-2-ylamino)ethanone
CID 166733131
5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 166800540

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one?
The IUPAC name of 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one (CID 166678947) is 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one is CCCCCC(C)CN1CCC2(CC1)CCN(C(=O)CCC(C)C)CC2.
What is the InChIKey of 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one?
The InChIKey is VLXVTBUPZSKOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O/c1-5-6-7-8-21(4)19-24-15-11-23(12-16-24)13-17-25(18-14-23)22(26)10-9-20(2)3/h20-21H,5-19H2,1-4H3.
What are the key properties of 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one?
4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one has a molecular weight of 364.62 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[9-(2-methylheptyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one is sourced from PubChem (CID 166678947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).