[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]-(5-pyridin-2-ylthiophen-2-yl)methanone

C28H27N5OS — CID 44534240

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]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2ccccn2)s1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C28H27N5OS/c34-28(27-7-6-26(35-27)22-5-1-2-10-29-22)33-13-9-19-16-23-21(17-25(19)33)24(8-11-30-23)32-15-14-31-12-3-4-20(31)18-32/h1-2,5-8,10-11,16-17,20H,3-4,9,12-15,18H2/t20-/m0/s1
InChIKeyUXFJNCWTMMBXIF-FQEVSTJZSA-N
MW481.63 g/mol
LogP4.85
Rot. Bonds3

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]-(5-pyridin-2-ylthiophen-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]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 44534240) has the molecular formula C28H27N5OS and a molecular weight of 481.63 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]-(5-pyridin-2-ylthiophen-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]-(5-pyridin-2-ylthiophen-2-yl)methanone
PubChem CID44534240
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
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]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2ccccn2)s1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C28H27N5OS/c34-28(27-7-6-26(35-27)22-5-1-2-10-29-22)33-13-9-19-16-23-21(17-25(19)33)24(8-11-30-23)32-15-14-31-12-3-4-20(31)18-32/h1-2,5-8,10-11,16-17,20H,3-4,9,12-15,18H2/t20-/m0/s1
InChIKeyUXFJNCWTMMBXIF-FQEVSTJZSA-N
XLogP4.85
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-(5-pyridin-2-ylthiophen-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]-(5-pyridin-2-ylthiophen-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]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 44534240) 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]-(5-pyridin-2-ylthiophen-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]-(5-pyridin-2-ylthiophen-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]-(5-pyridin-2-ylthiophen-2-yl)methanone is O=C(c1ccc(-c2ccccn2)s1)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]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The InChIKey is UXFJNCWTMMBXIF-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N5OS/c34-28(27-7-6-26(35-27)22-5-1-2-10-29-22)33-13-9-19-16-23-21(17-25(19)33)24(8-11-30-23)32-15-14-31-12-3-4-20(31)18-32/h1-2,5-8,10-11,16-17,20H,3-4,9,12-15,18H2/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]-(5-pyridin-2-ylthiophen-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]-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 481.63 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 44534240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).