9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

C18H32N4O2 — CID 56738774

IUPAC9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCNC(=O)C12CCN(C(=O)CN1CCCCCCC1)CC2
InChIInChI=1S/C18H32N4O2/c1-20-14-9-19-17(24)18(20)7-12-22(13-8-18)16(23)15-21-10-5-3-2-4-6-11-21/h2-15H2,1H3,(H,19,24)
InChIKeyAJMFOQNTTDHSCR-UHFFFAOYSA-N
MW336.48 g/mol
LogP0.68
Rot. Bonds2

About 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56738774) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56738774
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCNC(=O)C12CCN(C(=O)CN1CCCCCCC1)CC2
InChIInChI=1S/C18H32N4O2/c1-20-14-9-19-17(24)18(20)7-12-22(13-8-18)16(23)15-21-10-5-3-2-4-6-11-21/h2-15H2,1H3,(H,19,24)
InChIKeyAJMFOQNTTDHSCR-UHFFFAOYSA-N
XLogP0.68
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56744967
3-(2-indazol-2-ylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56746464
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56743458
7-methyl-3-[4-(tetrazol-1-yl)butanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 119071322
1-methyl-3-phenyl-8-(2-pyrrolidin-1-ylacetyl)-1,8-diazaspiro[4.5]decan-2-one
CID 72851229
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56739068
oxalic acid;2-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]ethanone
CID 171669466
7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 77081164
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397

Frequently Asked Questions

What is the IUPAC name of 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56738774) is 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCNC(=O)C12CCN(C(=O)CN1CCCCCCC1)CC2.
What is the InChIKey of 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is AJMFOQNTTDHSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-20-14-9-19-17(24)18(20)7-12-22(13-8-18)16(23)15-21-10-5-3-2-4-6-11-21/h2-15H2,1H3,(H,19,24).
What are the key properties of 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 336.48 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56738774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).