[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-methoxyphenyl)methanone

C26H28N4O2 — CID 44534228

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-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3cc4nccc(N5CCN6CCC[C@H]6C5)c4cc32)cc1
InChIInChI=1S/C26H28N4O2/c1-32-21-6-4-18(5-7-21)26(31)30-12-9-19-15-23-22(16-25(19)30)24(8-10-27-23)29-14-13-28-11-2-3-20(28)17-29/h4-8,10,15-16,20H,2-3,9,11-14,17H2,1H3/t20-/m0/s1
InChIKeyINDHOQTZMJKQLU-FQEVSTJZSA-N
MW428.54 g/mol
LogP3.73
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]-(4-methoxyphenyl)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-methoxyphenyl)methanone (PubChem CID 44534228) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 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-methoxyphenyl)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-methoxyphenyl)methanone
PubChem CID44534228
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
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-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3cc4nccc(N5CCN6CCC[C@H]6C5)c4cc32)cc1
InChIInChI=1S/C26H28N4O2/c1-32-21-6-4-18(5-7-21)26(31)30-12-9-19-15-23-22(16-25(19)30)24(8-10-27-23)29-14-13-28-11-2-3-20(28)17-29/h4-8,10,15-16,20H,2-3,9,11-14,17H2,1H3/t20-/m0/s1
InChIKeyINDHOQTZMJKQLU-FQEVSTJZSA-N
XLogP3.73
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.73
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]-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methanone (CID 44534228) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCc3cc4nccc(N5CCN6CCC[C@H]6C5)c4cc32)cc1.
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-methoxyphenyl)methanone?
The InChIKey is INDHOQTZMJKQLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-32-21-6-4-18(5-7-21)26(31)30-12-9-19-15-23-22(16-25(19)30)24(8-10-27-23)29-14-13-28-11-2-3-20(28)17-29/h4-8,10,15-16,20H,2-3,9,11-14,17H2,1H3/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]-(4-methoxyphenyl)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-methoxyphenyl)methanone has a molecular weight of 428.54 g/mol, XLogP of 3.73, 3 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]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 44534228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).