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

C31H32N4O3 — CID 70645390

IUPAC3-ethyl-9-[3-[1-(oxan-2-yl)benzimidazol-2-yl]oxyphenyl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
SMILESCCc1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Oc2nc3ccccc3n2C2CCCCO2)c1
InChIInChI=1S/C31H32N4O3/c1-2-22-30-21(18-32-22)28(29-24(33-30)12-8-14-26(29)36)19-9-7-10-20(17-19)38-31-34-23-11-3-4-13-25(23)35(31)27-15-5-6-16-37-27/h3-4,7,9-11,13,17-18,27-28,32-33H,2,5-6,8,12,14-16H2,1H3
InChIKeyGYPOTRZBYTZLID-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.98
Rot. Bonds5

About 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

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 (PubChem CID 70645390) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-ethyl-9-[3-[1-(oxan-2-yl)benzimidazol-2-yl]oxyphenyl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
PubChem CID70645390
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name3-ethyl-9-[3-[1-(oxan-2-yl)benzimidazol-2-yl]oxyphenyl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
SMILESCCc1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Oc2nc3ccccc3n2C2CCCCO2)c1
InChIInChI=1S/C31H32N4O3/c1-2-22-30-21(18-32-22)28(29-24(33-30)12-8-14-26(29)36)19-9-7-10-20(17-19)38-31-34-23-11-3-4-13-25(23)35(31)27-15-5-6-16-37-27/h3-4,7,9-11,13,17-18,27-28,32-33H,2,5-6,8,12,14-16H2,1H3
InChIKeyGYPOTRZBYTZLID-UHFFFAOYSA-N
XLogP6.98
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Oc2nc3ccccc3n2C2CCCCO2)c1.
What is the InChIKey of 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?
The InChIKey is GYPOTRZBYTZLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-2-22-30-21(18-32-22)28(29-24(33-30)12-8-14-26(29)36)19-9-7-10-20(17-19)38-31-34-23-11-3-4-13-25(23)35(31)27-15-5-6-16-37-27/h3-4,7,9-11,13,17-18,27-28,32-33H,2,5-6,8,12,14-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 508.62 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70645390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).