1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one

C22H41N3O — CID 170979418

IUPAC1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCC2(CCN(CC3CCN(C(C)CC)CC3)C2)C1
InChIInChI=1S/C22H41N3O/c1-5-18(3)21(26)25-14-10-22(17-25)9-13-23(16-22)15-20-7-11-24(12-8-20)19(4)6-2/h18-20H,5-17H2,1-4H3
InChIKeyXFIJPSKIXWOTJM-UHFFFAOYSA-N
MW363.59 g/mol
LogP3.47
Rot. Bonds6

About 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one

1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one (PubChem CID 170979418) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one
PubChem CID170979418
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC Name1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCC2(CCN(CC3CCN(C(C)CC)CC3)C2)C1
InChIInChI=1S/C22H41N3O/c1-5-18(3)21(26)25-14-10-22(17-25)9-13-23(16-22)15-20-7-11-24(12-8-20)19(4)6-2/h18-20H,5-17H2,1-4H3
InChIKeyXFIJPSKIXWOTJM-UHFFFAOYSA-N
XLogP3.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one (CID 170979418) is 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCC2(CCN(CC3CCN(C(C)CC)CC3)C2)C1.
What is the InChIKey of 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one?
The InChIKey is XFIJPSKIXWOTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O/c1-5-18(3)21(26)25-14-10-22(17-25)9-13-23(16-22)15-20-7-11-24(12-8-20)19(4)6-2/h18-20H,5-17H2,1-4H3.
What are the key properties of 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one?
1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one has a molecular weight of 363.59 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1-butan-2-ylpiperidin-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-methylbutan-1-one is sourced from PubChem (CID 170979418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).