6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C27H29FN6O3 — CID 143865761

IUPAC6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(F)cc1CCNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O
InChIInChI=1S/C27H29FN6O3/c1-33(2)10-11-34-15-17-13-21-22(14-19(17)27(34)36)32-25(31-21)24-20(7-9-30-26(24)35)29-8-6-16-12-18(28)4-5-23(16)37-3/h4-5,7,9,12-14H,6,8,10-11,15H2,1-3H3,(H,31,32)(H2,29,30,35)
InChIKeyQMSGJIVFVVMMBS-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.24
Rot. Bonds9

About 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 143865761) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID143865761
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(F)cc1CCNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O
InChIInChI=1S/C27H29FN6O3/c1-33(2)10-11-34-15-17-13-21-22(14-19(17)27(34)36)32-25(31-21)24-20(7-9-30-26(24)35)29-8-6-16-12-18(28)4-5-23(16)37-3/h4-5,7,9,12-14H,6,8,10-11,15H2,1-3H3,(H,31,32)(H2,29,30,35)
InChIKeyQMSGJIVFVVMMBS-UHFFFAOYSA-N
XLogP3.24
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Related Compounds

2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
(R)-5-((1H-benzo[d]imidazol-5-yl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52947420
8-(1H-benzimidazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376211
N-[4-(trifluoromethoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 2226166
N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 16279719
N-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 16371646
2-[4-(3,4-Dimethyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10108984
2-(4-Ethoxyanilino)-N,N-diethyl-1-isopentyl-1H-benzimidazole-5-carboxamide
CID 10224082
2-[4-(3-Diethylcarbamoyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10274172
2-(2-Methoxy-phenyl)-1H-benzoimidazole-4-carboxylic acid amide
CID 10801775
2-(4-(2-(1-acetylpiperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11495159

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 143865761) is 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is COc1ccc(F)cc1CCNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is QMSGJIVFVVMMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-33(2)10-11-34-15-17-13-21-22(14-19(17)27(34)36)32-25(31-21)24-20(7-9-30-26(24)35)29-8-6-16-12-18(28)4-5-23(16)37-3/h4-5,7,9,12-14H,6,8,10-11,15H2,1-3H3,(H,31,32)(H2,29,30,35).
What are the key properties of 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 504.57 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-2-[4-[2-(5-fluoro-2-methoxyphenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 143865761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).