(7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H26N4O4 — CID 24773632

IUPAC(7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC2(C[C@H](C)N1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-16-12-23(13-17(2)24-16)21(28)25(14-19-8-10-20(11-9-19)27(30)31)22(29)26(23)15-18-6-4-3-5-7-18/h3-11,16-17,24H,12-15H2,1-2H3/t16-,17+,23?
InChIKeyRVAVECVILHMNIE-NWMVZANLSA-N
MW422.49 g/mol
LogP3.46
Rot. Bonds5

About (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

(7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 24773632) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID24773632
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC2(C[C@H](C)N1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-16-12-23(13-17(2)24-16)21(28)25(14-19-8-10-20(11-9-19)27(30)31)22(29)26(23)15-18-6-4-3-5-7-18/h3-11,16-17,24H,12-15H2,1-2H3/t16-,17+,23?
InChIKeyRVAVECVILHMNIE-NWMVZANLSA-N
XLogP3.46
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 24773632) is (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is C[C@@H]1CC2(C[C@H](C)N1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is RVAVECVILHMNIE-NWMVZANLSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16-12-23(13-17(2)24-16)21(28)25(14-19-8-10-20(11-9-19)27(30)31)22(29)26(23)15-18-6-4-3-5-7-18/h3-11,16-17,24H,12-15H2,1-2H3/t16-,17+,23?.
What are the key properties of (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
(7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 422.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-1-benzyl-7,9-dimethyl-3-[(4-nitrophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 24773632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).