(2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione

C31H38N2O2 — CID 56588007

IUPAC(2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione
SMILESCc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C23[C@@H]2C4CCC(C4)[C@@H]23)c(C)c1
InChIInChI=1S/C31H38N2O2/c1-16-11-18(3)26(19(4)12-16)32-28(34)30(7,8)29(35)33(27-20(5)13-17(2)14-21(27)6)31(32)24-22-9-10-23(15-22)25(24)31/h11-14,22-25H,9-10,15H2,1-8H3/t22?,23?,24-,25+
InChIKeyXNCLANOROHQVRB-XIGIHCPSSA-N
MW470.66 g/mol
LogP6.32
Rot. Bonds2

About (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione

(2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione (PubChem CID 56588007) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione.

Molecular Properties

Compound Name(2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione
PubChem CID56588007
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name(2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione
SMILESCc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C23[C@@H]2C4CCC(C4)[C@@H]23)c(C)c1
InChIInChI=1S/C31H38N2O2/c1-16-11-18(3)26(19(4)12-16)32-28(34)30(7,8)29(35)33(27-20(5)13-17(2)14-21(27)6)31(32)24-22-9-10-23(15-22)25(24)31/h11-14,22-25H,9-10,15H2,1-8H3/t22?,23?,24-,25+
InChIKeyXNCLANOROHQVRB-XIGIHCPSSA-N
XLogP6.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile
CID 56588003
(2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione
CID 139040399
1-ethyl-6,6-dimethyl-2-phenyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]oct-1-ene-5,7-dione
CID 57407509
(5R)-5-methyl-3-(2,4,6-trimethylphenyl)imidazolidine-2,4-dione
CID 131844727
(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18555085
2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione
CID 102224555
4-amino-1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-2-one
CID 117023277
CID 134946831
CID 134946831
3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551965
(1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene
CID 122208346
3,3,5,6,8-pentamethyl-2H-1,5-benzoxazepin-4-one
CID 82231549
2-[2,2-dimethyl-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]ethanol
CID 117017428

Frequently Asked Questions

What is the IUPAC name of (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione?
The IUPAC name of (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione (CID 56588007) is (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione.
What is the SMILES notation for (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione?
The canonical SMILES for (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione is Cc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C23[C@@H]2C4CCC(C4)[C@@H]23)c(C)c1.
What is the InChIKey of (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione?
The InChIKey is XNCLANOROHQVRB-XIGIHCPSSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-16-11-18(3)26(19(4)12-16)32-28(34)30(7,8)29(35)33(27-20(5)13-17(2)14-21(27)6)31(32)24-22-9-10-23(15-22)25(24)31/h11-14,22-25H,9-10,15H2,1-8H3/t22?,23?,24-,25+.
What are the key properties of (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione?
(2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione has a molecular weight of 470.66 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione is sourced from PubChem (CID 56588007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).