(5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

C20H24N4O — CID 97471754

IUPAC(5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(Cc2ccccn2)C[C@]12CCN(Cc1cccnc1)C2=O
InChIInChI=1S/C20H24N4O/c1-16-12-23(14-18-6-2-3-9-22-18)15-20(16)7-10-24(19(20)25)13-17-5-4-8-21-11-17/h2-6,8-9,11,16H,7,10,12-15H2,1H3/t16-,20-/m1/s1
InChIKeyMTYIYSVYZWWFIC-OXQOHEQNSA-N
MW336.44 g/mol
LogP2.35
Rot. Bonds4

About (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471754) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471754
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(Cc2ccccn2)C[C@]12CCN(Cc1cccnc1)C2=O
InChIInChI=1S/C20H24N4O/c1-16-12-23(14-18-6-2-3-9-22-18)15-20(16)7-10-24(19(20)25)13-17-5-4-8-21-11-17/h2-6,8-9,11,16H,7,10,12-15H2,1H3/t16-,20-/m1/s1
InChIKeyMTYIYSVYZWWFIC-OXQOHEQNSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97471754) is (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is C[C@@H]1CN(Cc2ccccn2)C[C@]12CCN(Cc1cccnc1)C2=O.
What is the InChIKey of (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is MTYIYSVYZWWFIC-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H24N4O/c1-16-12-23(14-18-6-2-3-9-22-18)15-20(16)7-10-24(19(20)25)13-17-5-4-8-21-11-17/h2-6,8-9,11,16H,7,10,12-15H2,1H3/t16-,20-/m1/s1.
What are the key properties of (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 336.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).