[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]-(2-ethoxyphenyl)methanone

C27H30N4O2 — CID 44534235

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]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C27H30N4O2/c1-2-33-26-8-4-3-7-21(26)27(32)31-13-10-19-16-23-22(17-25(19)31)24(9-11-28-23)30-15-14-29-12-5-6-20(29)18-30/h3-4,7-9,11,16-17,20H,2,5-6,10,12-15,18H2,1H3/t20-/m0/s1
InChIKeyFFWOCZDRJNMDMO-FQEVSTJZSA-N
MW442.56 g/mol
LogP4.12
Rot. Bonds4

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]-(2-ethoxyphenyl)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]-(2-ethoxyphenyl)methanone (PubChem CID 44534235) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 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]-(2-ethoxyphenyl)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]-(2-ethoxyphenyl)methanone
PubChem CID44534235
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
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]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C27H30N4O2/c1-2-33-26-8-4-3-7-21(26)27(32)31-13-10-19-16-23-22(17-25(19)31)24(9-11-28-23)30-15-14-29-12-5-6-20(29)18-30/h3-4,7-9,11,16-17,20H,2,5-6,10,12-15,18H2,1H3/t20-/m0/s1
InChIKeyFFWOCZDRJNMDMO-FQEVSTJZSA-N
XLogP4.12
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.12
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]-(2-ethoxyphenyl)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]-(2-ethoxyphenyl)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]-(2-ethoxyphenyl)methanone (CID 44534235) 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]-(2-ethoxyphenyl)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]-(2-ethoxyphenyl)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]-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)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]-(2-ethoxyphenyl)methanone?
The InChIKey is FFWOCZDRJNMDMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-2-33-26-8-4-3-7-21(26)27(32)31-13-10-19-16-23-22(17-25(19)31)24(9-11-28-23)30-15-14-29-12-5-6-20(29)18-30/h3-4,7-9,11,16-17,20H,2,5-6,10,12-15,18H2,1H3/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]-(2-ethoxyphenyl)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]-(2-ethoxyphenyl)methanone has a molecular weight of 442.56 g/mol, XLogP of 4.12, 4 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]-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 44534235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).