(5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C17H19N3O3 — CID 95773336

IUPAC(5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1cccc([C@@H]2C[C@H]2C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c1
InChIInChI=1S/C17H19N3O3/c1-10-3-2-4-11(7-10)12-8-13(12)14(21)20-6-5-17(9-20)15(22)18-16(23)19-17/h2-4,7,12-13H,5-6,8-9H2,1H3,(H2,18,19,22,23)/t12-,13+,17+/m0/s1
InChIKeyHPGAQBSVIYYDTN-OGHNNQOOSA-N
MW313.36 g/mol
LogP0.91
Rot. Bonds2

About (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

(5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 95773336) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID95773336
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1cccc([C@@H]2C[C@H]2C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c1
InChIInChI=1S/C17H19N3O3/c1-10-3-2-4-11(7-10)12-8-13(12)14(21)20-6-5-17(9-20)15(22)18-16(23)19-17/h2-4,7,12-13H,5-6,8-9H2,1H3,(H2,18,19,22,23)/t12-,13+,17+/m0/s1
InChIKeyHPGAQBSVIYYDTN-OGHNNQOOSA-N
XLogP0.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 95773336) is (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is Cc1cccc([C@@H]2C[C@H]2C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c1.
What is the InChIKey of (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is HPGAQBSVIYYDTN-OGHNNQOOSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-10-3-2-4-11(7-10)12-8-13(12)14(21)20-6-5-17(9-20)15(22)18-16(23)19-17/h2-4,7,12-13H,5-6,8-9H2,1H3,(H2,18,19,22,23)/t12-,13+,17+/m0/s1.
What are the key properties of (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
(5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 313.36 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[(1R,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 95773336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).