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

C26H24N4O2 — CID 70645391

IUPAC(9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
SMILESCCc1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H24N4O2/c1-2-18-25-17(14-27-18)23(24-21(28-25)11-6-12-22(24)31)15-7-5-8-16(13-15)32-26-29-19-9-3-4-10-20(19)30-26/h3-5,7-10,13-14,23,27-28H,2,6,11-12H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyBRXHKUKMMZTVRE-QHCPKHFHSA-N
MW424.50 g/mol
LogP5.81
Rot. Bonds4

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

(9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one (PubChem CID 70645391) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one.

Molecular Properties

Compound Name(9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
PubChem CID70645391
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name(9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
SMILESCCc1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H24N4O2/c1-2-18-25-17(14-27-18)23(24-21(28-25)11-6-12-22(24)31)15-7-5-8-16(13-15)32-26-29-19-9-3-4-10-20(19)30-26/h3-5,7-10,13-14,23,27-28H,2,6,11-12H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyBRXHKUKMMZTVRE-QHCPKHFHSA-N
XLogP5.81
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one?
The IUPAC name of (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one (CID 70645391) is (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one.
What is the SMILES notation for (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one?
The canonical SMILES for (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one is CCc1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1.
What is the InChIKey of (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one?
The InChIKey is BRXHKUKMMZTVRE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-18-25-17(14-27-18)23(24-21(28-25)11-6-12-22(24)31)15-7-5-8-16(13-15)32-26-29-19-9-3-4-10-20(19)30-26/h3-5,7-10,13-14,23,27-28H,2,6,11-12H2,1H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one?
(9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one has a molecular weight of 424.50 g/mol, XLogP of 5.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-3-ethyl-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one is sourced from PubChem (CID 70645391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).