[(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone

C27H26N4O2 — CID 122691775

IUPAC[(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone
SMILESCCOc1ccc2ccccc2c1C(=O)N1CC2CN(c3cnc4ccccc4n3)C[C@H]2C1
InChIInChI=1S/C27H26N4O2/c1-2-33-24-12-11-18-7-3-4-8-21(18)26(24)27(32)31-16-19-14-30(15-20(19)17-31)25-13-28-22-9-5-6-10-23(22)29-25/h3-13,19-20H,2,14-17H2,1H3/t19-,20?/m0/s1
InChIKeyISCFETWBMRSRJY-XJDOXCRVSA-N
MW438.53 g/mol
LogP4.39
Rot. Bonds4

About [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone

[(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone (PubChem CID 122691775) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone
PubChem CID122691775
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name[(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone
SMILESCCOc1ccc2ccccc2c1C(=O)N1CC2CN(c3cnc4ccccc4n3)C[C@H]2C1
InChIInChI=1S/C27H26N4O2/c1-2-33-24-12-11-18-7-3-4-8-21(18)26(24)27(32)31-16-19-14-30(15-20(19)17-31)25-13-28-22-9-5-6-10-23(22)29-25/h3-13,19-20H,2,14-17H2,1H3/t19-,20?/m0/s1
InChIKeyISCFETWBMRSRJY-XJDOXCRVSA-N
XLogP4.39
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone?
The IUPAC name of [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone (CID 122691775) is [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone.
What is the SMILES notation for [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone?
The canonical SMILES for [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone is CCOc1ccc2ccccc2c1C(=O)N1CC2CN(c3cnc4ccccc4n3)C[C@H]2C1.
What is the InChIKey of [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone?
The InChIKey is ISCFETWBMRSRJY-XJDOXCRVSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-2-33-24-12-11-18-7-3-4-8-21(18)26(24)27(32)31-16-19-14-30(15-20(19)17-31)25-13-28-22-9-5-6-10-23(22)29-25/h3-13,19-20H,2,14-17H2,1H3/t19-,20?/m0/s1.
What are the key properties of [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone?
[(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone has a molecular weight of 438.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone is sourced from PubChem (CID 122691775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).