(4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

C27H27N3O4 — CID 40862390

IUPAC(4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)c2C)c1
InChIInChI=1S/C27H27N3O4/c1-16-11-17(2)13-20(12-16)30-18(3)14-21(19(30)4)23(31)15-29-25(32)27(28-26(29)33)9-10-34-24-8-6-5-7-22(24)27/h5-8,11-14H,9-10,15H2,1-4H3,(H,28,33)/t27-/m1/s1
InChIKeyQTTZPVCNDJQOJH-HHHXNRCGSA-N
MW457.53 g/mol
LogP4.12
Rot. Bonds4

About (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

(4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 40862390) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
PubChem CID40862390
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)c2C)c1
InChIInChI=1S/C27H27N3O4/c1-16-11-17(2)13-20(12-16)30-18(3)14-21(19(30)4)23(31)15-29-25(32)27(28-26(29)33)9-10-34-24-8-6-5-7-22(24)27/h5-8,11-14H,9-10,15H2,1-4H3,(H,28,33)/t27-/m1/s1
InChIKeyQTTZPVCNDJQOJH-HHHXNRCGSA-N
XLogP4.12
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42986364
3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42980717
3'-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42986361
(4S)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2413694
(4R)-3'-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 25480350
3'-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4784203
(3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2110336
3'-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4878011
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetic acid
CID 3761688
(3R)-3'-[2-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 41084068
(3R)-3'-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 9268238
(4S)-3'-[2-(4-ethylphenyl)-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 40630931

Frequently Asked Questions

What is the IUPAC name of (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (CID 40862390) is (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is Cc1cc(C)cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)c2C)c1.
What is the InChIKey of (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is QTTZPVCNDJQOJH-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-16-11-17(2)13-20(12-16)30-18(3)14-21(19(30)4)23(31)15-29-25(32)27(28-26(29)33)9-10-34-24-8-6-5-7-22(24)27/h5-8,11-14H,9-10,15H2,1-4H3,(H,28,33)/t27-/m1/s1.
What are the key properties of (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
(4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 457.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 40862390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).