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

C18H27N3O2 — CID 56744967

IUPAC9-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCNC(=O)C12CCN(C(=O)C[C@@H]1C[C@@H]3C=C[C@H]1C3)CC2
InChIInChI=1S/C18H27N3O2/c1-20-9-6-19-17(23)18(20)4-7-21(8-5-18)16(22)12-15-11-13-2-3-14(15)10-13/h2-3,13-15H,4-12H2,1H3,(H,19,23)/t13-,14+,15+/m1/s1
InChIKeyPPSKJQAWMNKASS-ILXRZTDVSA-N
MW317.43 g/mol
LogP1.01
Rot. Bonds2

About 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

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 (PubChem CID 56744967) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56744967
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name9-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCNC(=O)C12CCN(C(=O)C[C@@H]1C[C@@H]3C=C[C@H]1C3)CC2
InChIInChI=1S/C18H27N3O2/c1-20-9-6-19-17(23)18(20)4-7-21(8-5-18)16(22)12-15-11-13-2-3-14(15)10-13/h2-3,13-15H,4-12H2,1H3,(H,19,23)/t13-,14+,15+/m1/s1
InChIKeyPPSKJQAWMNKASS-ILXRZTDVSA-N
XLogP1.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56738774
[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-(hydroxymethyl)piperidin-4-yl]methyl hypoiodite
CID 155089059
4-[[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 134168421
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 70737550
1-[[1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70785471
9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56739068
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxopropanal
CID 57147896
1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
CID 59748221
7-methyl-3-[4-(tetrazol-1-yl)butanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 119071322
3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56743458
5-methyl-2,5,8-triazaspiro[3.5]nonan-9-one
CID 177042134
3-(2-indazol-2-ylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56746464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCNC(=O)C12CCN(C(=O)C[C@@H]1C[C@@H]3C=C[C@H]1C3)CC2.
What is the InChIKey of 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?
The InChIKey is PPSKJQAWMNKASS-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-20-9-6-19-17(23)18(20)4-7-21(8-5-18)16(22)12-15-11-13-2-3-14(15)10-13/h2-3,13-15H,4-12H2,1H3,(H,19,23)/t13-,14+,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 317.43 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56744967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).