2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione

C22H26N4O3 — CID 56880211

IUPAC2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC(=O)C2(CC(C(=O)N3C[C@H](c4ccccc4)[C@@H]4[C@H]3C3CCN4CC3)C2)N1
InChIInChI=1S/C22H26N4O3/c27-19(15-10-22(11-15)20(28)23-21(29)24-22)26-12-16(13-4-2-1-3-5-13)18-17(26)14-6-8-25(18)9-7-14/h1-5,14-18H,6-12H2,(H2,23,24,28,29)/t15?,16-,17-,18-,22?/m1/s1
InChIKeyPULPOOLACGYMNN-LJPAYWBRSA-N
MW394.48 g/mol
LogP1.06
Rot. Bonds2

About 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione

2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 56880211) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID56880211
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC(=O)C2(CC(C(=O)N3C[C@H](c4ccccc4)[C@@H]4[C@H]3C3CCN4CC3)C2)N1
InChIInChI=1S/C22H26N4O3/c27-19(15-10-22(11-15)20(28)23-21(29)24-22)26-12-16(13-4-2-1-3-5-13)18-17(26)14-6-8-25(18)9-7-14/h1-5,14-18H,6-12H2,(H2,23,24,28,29)/t15?,16-,17-,18-,22?/m1/s1
InChIKeyPULPOOLACGYMNN-LJPAYWBRSA-N
XLogP1.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione with MolForge

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Related Compounds

2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56871604
(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117813
(5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133118198
(2-methylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133131183
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 133113157
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-hydroxycyclohexyl)methanone
CID 56906481
(2-cyclopropylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117877
(5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133122571

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione (CID 56880211) is 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione is O=C1NC(=O)C2(CC(C(=O)N3C[C@H](c4ccccc4)[C@@H]4[C@H]3C3CCN4CC3)C2)N1.
What is the InChIKey of 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is PULPOOLACGYMNN-LJPAYWBRSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-19(15-10-22(11-15)20(28)23-21(29)24-22)26-12-16(13-4-2-1-3-5-13)18-17(26)14-6-8-25(18)9-7-14/h1-5,14-18H,6-12H2,(H2,23,24,28,29)/t15?,16-,17-,18-,22?/m1/s1.
What are the key properties of 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 394.48 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 56880211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).