(3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H26N6O3 — CID 174280668

IUPAC(3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=Nc1cc(-c2c(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)ncn2C)ccc1N(C)C
InChIInChI=1S/C26H26N6O3/c1-27-19-12-16(6-8-20(19)30(2)3)24-23(28-14-31(24)4)15-5-7-18-17(11-15)13-32(26(18)35)21-9-10-22(33)29-25(21)34/h5-8,11-12,14,21H,1,9-10,13H2,2-4H3,(H,29,33,34)/t21-/m0/s1
InChIKeyPVXJGKRWXXJELO-NRFANRHFSA-N
MW470.53 g/mol
LogP2.91
Rot. Bonds5

About (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174280668) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174280668
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name(3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=Nc1cc(-c2c(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)ncn2C)ccc1N(C)C
InChIInChI=1S/C26H26N6O3/c1-27-19-12-16(6-8-20(19)30(2)3)24-23(28-14-31(24)4)15-5-7-18-17(11-15)13-32(26(18)35)21-9-10-22(33)29-25(21)34/h5-8,11-12,14,21H,1,9-10,13H2,2-4H3,(H,29,33,34)/t21-/m0/s1
InChIKeyPVXJGKRWXXJELO-NRFANRHFSA-N
XLogP2.91
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[6-[1-methyl-5-(1,2-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577658
3-[6-[5-(3-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075171
3-[6-[1-methyl-5-(4-propan-2-ylphenyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075168
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075670
3-[6-[5-(2-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075712
3-[6-[5-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577678
3-[6-[5-(4-chloro-2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075955
3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577392
3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075816
3-[6-[1-methyl-5-(3-piperidin-1-ylphenyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075129
3-[6-[5-(2,5-dimethylthiophen-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075609
3-[6-[5-(5-chloro-2-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075063

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174280668) is (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=Nc1cc(-c2c(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)ncn2C)ccc1N(C)C.
What is the InChIKey of (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PVXJGKRWXXJELO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-27-19-12-16(6-8-20(19)30(2)3)24-23(28-14-31(24)4)15-5-7-18-17(11-15)13-32(26(18)35)21-9-10-22(33)29-25(21)34/h5-8,11-12,14,21H,1,9-10,13H2,2-4H3,(H,29,33,34)/t21-/m0/s1.
What are the key properties of (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 470.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[5-[4-(dimethylamino)-3-(methylideneamino)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174280668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).