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

C18H26N4O3S — CID 97360382

IUPAC(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1cccnc1)C[C@]21CCNC1=O
InChIInChI=1S/C18H26N4O3S/c1-26(24,25)22-9-5-17(6-10-22)13-21(12-15-3-2-7-19-11-15)14-18(17)4-8-20-16(18)23/h2-3,7,11H,4-6,8-10,12-14H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyKDLJOVNUQMJSKA-SFHVURJKSA-N
MW378.50 g/mol
LogP0.45
Rot. Bonds3

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

(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360382) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is (5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360382
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1cccnc1)C[C@]21CCNC1=O
InChIInChI=1S/C18H26N4O3S/c1-26(24,25)22-9-5-17(6-10-22)13-21(12-15-3-2-7-19-11-15)14-18(17)4-8-20-16(18)23/h2-3,7,11H,4-6,8-10,12-14H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyKDLJOVNUQMJSKA-SFHVURJKSA-N
XLogP0.45
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360382) is (5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CS(=O)(=O)N1CCC2(CC1)CN(Cc1cccnc1)C[C@]21CCNC1=O.
What is the InChIKey of (5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is KDLJOVNUQMJSKA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-26(24,25)22-9-5-17(6-10-22)13-21(12-15-3-2-7-19-11-15)14-18(17)4-8-20-16(18)23/h2-3,7,11H,4-6,8-10,12-14H2,1H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 378.50 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).