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

C24H32N4OS — CID 131671135

IUPAC3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(Cc3cccnc3)CC23CCN(Cc2cccs2)CC3)C1=O
InChIInChI=1S/C24H32N4OS/c1-2-28-13-9-24(22(28)29)19-27(16-20-5-3-10-25-15-20)18-23(24)7-11-26(12-8-23)17-21-6-4-14-30-21/h3-6,10,14-15H,2,7-9,11-13,16-19H2,1H3
InChIKeyOEBKTKIJEKZZCR-UHFFFAOYSA-N
MW424.61 g/mol
LogP3.48
Rot. Bonds5

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

3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 131671135) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is 3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID131671135
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(Cc3cccnc3)CC23CCN(Cc2cccs2)CC3)C1=O
InChIInChI=1S/C24H32N4OS/c1-2-28-13-9-24(22(28)29)19-27(16-20-5-3-10-25-15-20)18-23(24)7-11-26(12-8-23)17-21-6-4-14-30-21/h3-6,10,14-15H,2,7-9,11-13,16-19H2,1H3
InChIKeyOEBKTKIJEKZZCR-UHFFFAOYSA-N
XLogP3.48
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360499
(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360516
(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385128
(5R)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385129
(5R)-3-ethyl-9-(2-ethylbutanoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439954
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360613
3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639413
3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)
CID 171695941
3-ethyl-9-(2-methylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131642701
(5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384793
1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26215638
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 131671135) is 3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CCC2(CN(Cc3cccnc3)CC23CCN(Cc2cccs2)CC3)C1=O.
What is the InChIKey of 3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is OEBKTKIJEKZZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-2-28-13-9-24(22(28)29)19-27(16-20-5-3-10-25-15-20)18-23(24)7-11-26(12-8-23)17-21-6-4-14-30-21/h3-6,10,14-15H,2,7-9,11-13,16-19H2,1H3.
What are the key properties of 3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 424.61 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 131671135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).