(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C26H33FN4O — CID 97360499

IUPAC(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(Cc2ccc(F)cc2)CC3)C1=O
InChIInChI=1S/C26H33FN4O/c1-2-31-15-11-26(24(31)32)20-30(18-22-4-3-12-28-16-22)19-25(26)9-13-29(14-10-25)17-21-5-7-23(27)8-6-21/h3-8,12,16H,2,9-11,13-15,17-20H2,1H3/t26-/m0/s1
InChIKeyQHOWOTDPGYPFQG-SANMLTNESA-N
MW436.58 g/mol
LogP3.56
Rot. Bonds5

About (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360499) has the molecular formula C26H33FN4O and a molecular weight of 436.58 g/mol. Its IUPAC name is (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360499
Molecular FormulaC26H33FN4O
Molecular Weight436.58 g/mol
Exact Mass436.26
IUPAC Name(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(Cc2ccc(F)cc2)CC3)C1=O
InChIInChI=1S/C26H33FN4O/c1-2-31-15-11-26(24(31)32)20-30(18-22-4-3-12-28-16-22)19-25(26)9-13-29(14-10-25)17-21-5-7-23(27)8-6-21/h3-8,12,16H,2,9-11,13-15,17-20H2,1H3/t26-/m0/s1
InChIKeyQHOWOTDPGYPFQG-SANMLTNESA-N
XLogP3.56
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360516
3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131671135
(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-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360460
(5R)-3-ethyl-9-(2-ethylbutanoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439954
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
(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-9-(2-methylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131642701
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
1-[(4-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-1,7-diazaspiro[3.4]octane
CID 134079041
(5R)-3-ethyl-13-(2-methoxyethyl)-9-[(4-methoxyphenyl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360462

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360499) is (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(Cc2ccc(F)cc2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is QHOWOTDPGYPFQG-SANMLTNESA-N. The full InChI is InChI=1S/C26H33FN4O/c1-2-31-15-11-26(24(31)32)20-30(18-22-4-3-12-28-16-22)19-25(26)9-13-29(14-10-25)17-21-5-7-23(27)8-6-21/h3-8,12,16H,2,9-11,13-15,17-20H2,1H3/t26-/m0/s1.
What are the key properties of (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 436.58 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).