13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C22H26N4O2S — CID 131646298

IUPAC13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESO=C(c1ccsc1)N1CCC2(CC1)CN(Cc1cccnc1)CC21CCNC1=O
InChIInChI=1S/C22H26N4O2S/c27-19(18-3-11-29-14-18)26-9-5-21(6-10-26)15-25(13-17-2-1-7-23-12-17)16-22(21)4-8-24-20(22)28/h1-3,7,11-12,14H,4-6,8-10,13,15-16H2,(H,24,28)
InChIKeyYUNYXTGZOSTXEW-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.39
Rot. Bonds3

About 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 131646298) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID131646298
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESO=C(c1ccsc1)N1CCC2(CC1)CN(Cc1cccnc1)CC21CCNC1=O
InChIInChI=1S/C22H26N4O2S/c27-19(18-3-11-29-14-18)26-9-5-21(6-10-26)15-25(13-17-2-1-7-23-12-17)16-22(21)4-8-24-20(22)28/h1-3,7,11-12,14H,4-6,8-10,13,15-16H2,(H,24,28)
InChIKeyYUNYXTGZOSTXEW-UHFFFAOYSA-N
XLogP2.39
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360383
9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 171694576
(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360382
4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 171692682
(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97410326
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376851
[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376850
(5S)-2-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490135
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
3-ethyl-9-(2-methylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131642701
(3aS,6aS)-5-(pyridin-3-ylmethyl)-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124807733
4-pyridin-3-yl-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131648546

Frequently Asked Questions

What is the IUPAC name of 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 131646298) is 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is O=C(c1ccsc1)N1CCC2(CC1)CN(Cc1cccnc1)CC21CCNC1=O.
What is the InChIKey of 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is YUNYXTGZOSTXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c27-19(18-3-11-29-14-18)26-9-5-21(6-10-26)15-25(13-17-2-1-7-23-12-17)16-22(21)4-8-24-20(22)28/h1-3,7,11-12,14H,4-6,8-10,13,15-16H2,(H,24,28).
What are the key properties of 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 410.54 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 131646298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).