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

C28H28N4O2 — CID 123563876

IUPAC9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-5,7,8a,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one
SMILESCCc1[nH]cc2c1N=C1CC(C)(C)CC(=O)C1C2c1cccc(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/h5-12,15,24-25,29H,4,13-14H2,1-3H3,(H,31,32)
InChIKeyLXHURUYLVFFDID-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.47
Rot. Bonds4

About 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

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 (PubChem CID 123563876) 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-5,7,8a,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-5,7,8a,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one
PubChem CID123563876
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-6,6-dimethyl-5,7,8a,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one
SMILESCCc1[nH]cc2c1N=C1CC(C)(C)CC(=O)C1C2c1cccc(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/h5-12,15,24-25,29H,4,13-14H2,1-3H3,(H,31,32)
InChIKeyLXHURUYLVFFDID-UHFFFAOYSA-N
XLogP6.47
TPSA83.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]cc2c1N=C1CC(C)(C)CC(=O)C1C2c1cccc(Oc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 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?
The InChIKey is LXHURUYLVFFDID-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/h5-12,15,24-25,29H,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-5,7,8a,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one?
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 has a molecular weight of 452.56 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 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-5,7,8a,9-tetrahydro-2H-pyrrolo[3,4-b]quinolin-8-one is sourced from PubChem (CID 123563876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).