(5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C18H23N3O3 — CID 7092444

IUPAC(5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCC[C@H](C)N1C(=O)NC(=O)[C@@]2(Cc3cc(C)ccc3N(C)C2)C1=O
InChIInChI=1S/C18H23N3O3/c1-5-12(3)21-16(23)18(15(22)19-17(21)24)9-13-8-11(2)6-7-14(13)20(4)10-18/h6-8,12H,5,9-10H2,1-4H3,(H,19,22,24)/t12-,18-/m0/s1
InChIKeyIBGOIZARVOXICO-SGTLLEGYSA-N
MW329.40 g/mol
LogP1.85
Rot. Bonds2

About (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

(5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 7092444) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID7092444
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCC[C@H](C)N1C(=O)NC(=O)[C@@]2(Cc3cc(C)ccc3N(C)C2)C1=O
InChIInChI=1S/C18H23N3O3/c1-5-12(3)21-16(23)18(15(22)19-17(21)24)9-13-8-11(2)6-7-14(13)20(4)10-18/h6-8,12H,5,9-10H2,1-4H3,(H,19,22,24)/t12-,18-/m0/s1
InChIKeyIBGOIZARVOXICO-SGTLLEGYSA-N
XLogP1.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 7092444) is (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CC[C@H](C)N1C(=O)NC(=O)[C@@]2(Cc3cc(C)ccc3N(C)C2)C1=O.
What is the InChIKey of (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is IBGOIZARVOXICO-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-12(3)21-16(23)18(15(22)19-17(21)24)9-13-8-11(2)6-7-14(13)20(4)10-18/h6-8,12H,5,9-10H2,1-4H3,(H,19,22,24)/t12-,18-/m0/s1.
What are the key properties of (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 329.40 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 7092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).