5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone

C30H25N3O5 — CID 139086730

IUPAC—
SMILESCN1C(=O)N(C)C(=O)C2(CC3(C(=O)c4ccccc4C3=O)N(C)[C@H]2c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C30H25N3O5/c1-31-26(36)29(27(37)32(2)28(31)38)17-30(24(34)21-11-7-8-12-22(21)25(30)35)33(3)23(29)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-16,23H,17H2,1-3H3/t23-/m0/s1
InChIKeyVVXNSIIMSFBFSZ-QHCPKHFHSA-N
MW507.55 g/mol
LogP3.59
Rot. Bonds2

About 5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone

5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone (PubChem CID 139086730) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol.

Molecular Properties

Compound Name5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone
PubChem CID139086730
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name—
SMILESCN1C(=O)N(C)C(=O)C2(CC3(C(=O)c4ccccc4C3=O)N(C)[C@H]2c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C30H25N3O5/c1-31-26(36)29(27(37)32(2)28(31)38)17-30(24(34)21-11-7-8-12-22(21)25(30)35)33(3)23(29)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-16,23H,17H2,1-3H3/t23-/m0/s1
InChIKeyVVXNSIIMSFBFSZ-QHCPKHFHSA-N
XLogP3.59
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108104
1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4892595
1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2859111
(2'R)-2'-(4-chlorophenyl)-1'-methylspiro[fluorene-9,5'-pyrrolidine]-3',3'-dicarbonitrile
CID 102476307
1,3-dimethyl-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-diazinane-2,4,6-trione
CID 86276322
(3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione
CID 138983450
8,10-dimethyl-4-phenyl-1,3,8,10-tetrazaspiro[5.5]undec-3-ene-2,7,9,11-tetrone
CID 102396174
1,3-dimethyl-5-(4-methylphenyl)-5-phenylimidazolidine-2,4-dione
CID 71388254
2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one
CID 81416301
3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4974735
5,5-dihydroxy-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1201402
CID 101429521
CID 101429521

Frequently Asked Questions

What is the IUPAC name of 5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone?
The IUPAC name of 5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone (CID 139086730) is not available.
What is the SMILES notation for 5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone?
The canonical SMILES for 5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone is CN1C(=O)N(C)C(=O)C2(CC3(C(=O)c4ccccc4C3=O)N(C)[C@H]2c2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone?
The InChIKey is VVXNSIIMSFBFSZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-31-26(36)29(27(37)32(2)28(31)38)17-30(24(34)21-11-7-8-12-22(21)25(30)35)33(3)23(29)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-16,23H,17H2,1-3H3/t23-/m0/s1.
What are the key properties of 5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone?
5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone has a molecular weight of 507.55 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone is sourced from PubChem (CID 139086730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).