9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C21H30N4O3 — CID 134077063

IUPAC9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOCC(=O)N1CCC2(CC1)CN(Cc1cccnc1)CC21CCN(C)C1=O
InChIInChI=1S/C21H30N4O3/c1-23-9-7-21(19(23)27)16-24(13-17-4-3-8-22-12-17)15-20(21)5-10-25(11-6-20)18(26)14-28-2/h3-4,8,12H,5-7,9-11,13-16H2,1-2H3
InChIKeyDHGBHELNBWISFJ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.00
Rot. Bonds4

About 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 134077063) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID134077063
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOCC(=O)N1CCC2(CC1)CN(Cc1cccnc1)CC21CCN(C)C1=O
InChIInChI=1S/C21H30N4O3/c1-23-9-7-21(19(23)27)16-24(13-17-4-3-8-22-12-17)15-20(21)5-10-25(11-6-20)18(26)14-28-2/h3-4,8,12H,5-7,9-11,13-16H2,1-2H3
InChIKeyDHGBHELNBWISFJ-UHFFFAOYSA-N
XLogP1.00
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
9-(3,5-dimethylbenzoyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835909
13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131640247
(5R)-3-ethyl-9-(2-ethylbutanoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439954
2-methoxy-1-[4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 133135692
1-[3-ethyl-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110876658
3-ethyl-9-(2-methylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131642701
(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360383
(5S)-9-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371896
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360516
2-(2-methoxyethoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 103606916

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 134077063) is 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is COCC(=O)N1CCC2(CC1)CN(Cc1cccnc1)CC21CCN(C)C1=O.
What is the InChIKey of 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is DHGBHELNBWISFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-23-9-7-21(19(23)27)16-24(13-17-4-3-8-22-12-17)15-20(21)5-10-25(11-6-20)18(26)14-28-2/h3-4,8,12H,5-7,9-11,13-16H2,1-2H3.
What are the key properties of 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 386.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 134077063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).