9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one

C28H28N4O2 — CID 70645395

IUPAC9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one
SMILESCCc1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H28N4O2/c1-4-19-26-18(15-29-19)24(25-22(30-26)13-28(2,3)14-23(25)33)16-8-7-9-17(12-16)34-27-31-20-10-5-6-11-21(20)32-27/h5-12,15,24,29-30H,4,13-14H2,1-3H3,(H,31,32)
InChIKeyZLODPJRHCQWJSX-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.45
Rot. Bonds4

About 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one

9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one (PubChem CID 70645395) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one.

Molecular Properties

Compound Name9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one
PubChem CID70645395
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one
SMILESCCc1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H28N4O2/c1-4-19-26-18(15-29-19)24(25-22(30-26)13-28(2,3)14-23(25)33)16-8-7-9-17(12-16)34-27-31-20-10-5-6-11-21(20)32-27/h5-12,15,24,29-30H,4,13-14H2,1-3H3,(H,31,32)
InChIKeyZLODPJRHCQWJSX-UHFFFAOYSA-N
XLogP6.45
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one with MolForge

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Related Compounds

9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-5,7,8a,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one
CID 123563876
4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one
CID 118704725
ethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3107302
3-ethyl-9-[3-[1-(oxan-2-yl)benzimidazol-2-yl]oxyphenyl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
CID 70645390
(7S)-10,10-dimethyl-7-phenyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 40523336
2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 4998460
7-(4-methoxyphenyl)-10,10-dimethyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 4261678
propyl (4R)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989640
(10R)-10-(3-ethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228338
1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 23799513
9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126095527
ethyl 2-ethyl-4-(3-iodophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2857461

Frequently Asked Questions

What is the IUPAC name of 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one?
The IUPAC name of 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one (CID 70645395) is 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one.
What is the SMILES notation for 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one?
The canonical SMILES for 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one is CCc1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one?
The InChIKey is ZLODPJRHCQWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-4-19-26-18(15-29-19)24(25-22(30-26)13-28(2,3)14-23(25)33)16-8-7-9-17(12-16)34-27-31-20-10-5-6-11-21(20)32-27/h5-12,15,24,29-30H,4,13-14H2,1-3H3,(H,31,32).
What are the key properties of 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one?
9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one has a molecular weight of 452.56 g/mol, XLogP of 6.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-4,5,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one is sourced from PubChem (CID 70645395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).