[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone

C27H26N4O2 — CID 44534230

IUPAC[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C27H26N4O2/c32-27(26-15-19-4-1-2-6-25(19)33-26)31-11-8-18-14-22-21(16-24(18)31)23(7-9-28-22)30-13-12-29-10-3-5-20(29)17-30/h1-2,4,6-7,9,14-16,20H,3,5,8,10-13,17H2/t20-/m0/s1
InChIKeyQQFUXASKPHTHSX-FQEVSTJZSA-N
MW438.53 g/mol
LogP4.47
Rot. Bonds2

About [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone

[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone (PubChem CID 44534230) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone
PubChem CID44534230
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C27H26N4O2/c32-27(26-15-19-4-1-2-6-25(19)33-26)31-11-8-18-14-22-21(16-24(18)31)23(7-9-28-22)30-13-12-29-10-3-5-20(29)17-30/h1-2,4,6-7,9,14-16,20H,3,5,8,10-13,17H2/t20-/m0/s1
InChIKeyQQFUXASKPHTHSX-FQEVSTJZSA-N
XLogP4.47
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone?
The IUPAC name of [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone (CID 44534230) is [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone.
What is the SMILES notation for [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone?
The canonical SMILES for [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone is O=C(c1cc2ccccc2o1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21.
What is the InChIKey of [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone?
The InChIKey is QQFUXASKPHTHSX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-27(26-15-19-4-1-2-6-25(19)33-26)31-11-8-18-14-22-21(16-24(18)31)23(7-9-28-22)30-13-12-29-10-3-5-20(29)17-30/h1-2,4,6-7,9,14-16,20H,3,5,8,10-13,17H2/t20-/m0/s1.
What are the key properties of [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone?
[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone has a molecular weight of 438.53 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(1-benzofuran-2-yl)methanone is sourced from PubChem (CID 44534230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).