(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C16H22N4O2 — CID 97017686

IUPAC(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@]2(CCN(CCc3ccccn3)C2)C1=O
InChIInChI=1S/C16H22N4O2/c1-12(2)20-14(21)16(18-15(20)22)7-10-19(11-16)9-6-13-5-3-4-8-17-13/h3-5,8,12H,6-7,9-11H2,1-2H3,(H,18,22)/t16-/m0/s1
InChIKeyMGSGNGBQUOTCNA-INIZCTEOSA-N
MW302.38 g/mol
LogP1.03
Rot. Bonds4

About (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 97017686) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID97017686
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@]2(CCN(CCc3ccccn3)C2)C1=O
InChIInChI=1S/C16H22N4O2/c1-12(2)20-14(21)16(18-15(20)22)7-10-19(11-16)9-6-13-5-3-4-8-17-13/h3-5,8,12H,6-7,9-11H2,1-2H3,(H,18,22)/t16-/m0/s1
InChIKeyMGSGNGBQUOTCNA-INIZCTEOSA-N
XLogP1.03
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-propan-2-yl-7-(pyridin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017720
(5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017710
(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97084105
(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97004096
4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile
CID 71928223
2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile
CID 71928181
4-methyl-1-(2-pyridin-2-ylethyl)piperidin-4-ol
CID 80702351
(5S)-7-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97008299
(5S)-3-propan-2-yl-7-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97019004
3,3-dimethyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane
CID 64942804
(5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]imidazolidine-2,4-dione
CID 97084075
(5S)-7-(2,3-dihydro-1H-inden-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017708

Frequently Asked Questions

What is the IUPAC name of (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 97017686) is (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CC(C)N1C(=O)N[C@]2(CCN(CCc3ccccn3)C2)C1=O.
What is the InChIKey of (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is MGSGNGBQUOTCNA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12(2)20-14(21)16(18-15(20)22)7-10-19(11-16)9-6-13-5-3-4-8-17-13/h3-5,8,12H,6-7,9-11H2,1-2H3,(H,18,22)/t16-/m0/s1.
What are the key properties of (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 302.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 97017686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).