[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]-(4-fluoronaphthalen-1-yl)methanone

C29H27FN4O — CID 44534236

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]-(4-fluoronaphthalen-1-yl)methanone
SMILESO=C(c1ccc(F)c2ccccc12)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C29H27FN4O/c30-25-8-7-23(21-5-1-2-6-22(21)25)29(35)34-13-10-19-16-26-24(17-28(19)34)27(9-11-31-26)33-15-14-32-12-3-4-20(32)18-33/h1-2,5-9,11,16-17,20H,3-4,10,12-15,18H2/t20-/m0/s1
InChIKeySDVNBFXYKMQJAB-FQEVSTJZSA-N
MW466.56 g/mol
LogP5.01
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]-(4-fluoronaphthalen-1-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]-(4-fluoronaphthalen-1-yl)methanone (PubChem CID 44534236) has the molecular formula C29H27FN4O and a molecular weight of 466.56 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]-(4-fluoronaphthalen-1-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]-(4-fluoronaphthalen-1-yl)methanone
PubChem CID44534236
Molecular FormulaC29H27FN4O
Molecular Weight466.56 g/mol
Exact Mass466.22
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]-(4-fluoronaphthalen-1-yl)methanone
SMILESO=C(c1ccc(F)c2ccccc12)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C29H27FN4O/c30-25-8-7-23(21-5-1-2-6-22(21)25)29(35)34-13-10-19-16-26-24(17-28(19)34)27(9-11-31-26)33-15-14-32-12-3-4-20(32)18-33/h1-2,5-9,11,16-17,20H,3-4,10,12-15,18H2/t20-/m0/s1
InChIKeySDVNBFXYKMQJAB-FQEVSTJZSA-N
XLogP5.01
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-(4-fluoronaphthalen-1-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]-(4-fluoronaphthalen-1-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]-(4-fluoronaphthalen-1-yl)methanone (CID 44534236) 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]-(4-fluoronaphthalen-1-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]-(4-fluoronaphthalen-1-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]-(4-fluoronaphthalen-1-yl)methanone is O=C(c1ccc(F)c2ccccc12)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]-(4-fluoronaphthalen-1-yl)methanone?
The InChIKey is SDVNBFXYKMQJAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27FN4O/c30-25-8-7-23(21-5-1-2-6-22(21)25)29(35)34-13-10-19-16-26-24(17-28(19)34)27(9-11-31-26)33-15-14-32-12-3-4-20(32)18-33/h1-2,5-9,11,16-17,20H,3-4,10,12-15,18H2/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]-(4-fluoronaphthalen-1-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]-(4-fluoronaphthalen-1-yl)methanone has a molecular weight of 466.56 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(4-fluoronaphthalen-1-yl)methanone is sourced from PubChem (CID 44534236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).