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

C19H22N4O2 — CID 97017710

IUPAC(5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@]2(CCN(Cc3ccc4ccccc4n3)C2)C1=O
InChIInChI=1S/C19H22N4O2/c1-13(2)23-17(24)19(21-18(23)25)9-10-22(12-19)11-15-8-7-14-5-3-4-6-16(14)20-15/h3-8,13H,9-12H2,1-2H3,(H,21,25)/t19-/m0/s1
InChIKeyITNOIVHXXCVESF-IBGZPJMESA-N
MW338.41 g/mol
LogP2.14
Rot. Bonds3

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

(5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 97017710) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID97017710
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@]2(CCN(Cc3ccc4ccccc4n3)C2)C1=O
InChIInChI=1S/C19H22N4O2/c1-13(2)23-17(24)19(21-18(23)25)9-10-22(12-19)11-15-8-7-14-5-3-4-6-16(14)20-15/h3-8,13H,9-12H2,1-2H3,(H,21,25)/t19-/m0/s1
InChIKeyITNOIVHXXCVESF-IBGZPJMESA-N
XLogP2.14
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.14
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
2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile
CID 71928181
(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017686
(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97084105
(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
(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)-7-(2,3-dihydro-1H-inden-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017708
(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
(5R)-7-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 100870577
3,3-dimethyl-1-(quinolin-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 120774118
2-[(3-cyclopropyl-3-methylpiperazin-1-yl)methyl]quinoline
CID 64834096
2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline
CID 106838403

Frequently Asked Questions

What is the IUPAC name of (5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 97017710) is (5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CC(C)N1C(=O)N[C@]2(CCN(Cc3ccc4ccccc4n3)C2)C1=O.
What is the InChIKey of (5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is ITNOIVHXXCVESF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13(2)23-17(24)19(21-18(23)25)9-10-22(12-19)11-15-8-7-14-5-3-4-6-16(14)20-15/h3-8,13H,9-12H2,1-2H3,(H,21,25)/t19-/m0/s1.
What are the key properties of (5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
(5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 338.41 g/mol, XLogP of 2.14, 3 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-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 97017710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).