(8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C22H26N4O2 — CID 11291892

IUPAC(8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C22H26N4O2/c27-21-15-25(22(28)20-9-4-10-26(20)21)16-23-11-13-24(14-12-23)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,20H,4,9-16H2/t20-/m0/s1
InChIKeyCTZWGZSINBFHFD-FQEVSTJZSA-N
MW378.48 g/mol
LogP1.75
Rot. Bonds3

About (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 11291892) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID11291892
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C22H26N4O2/c27-21-15-25(22(28)20-9-4-10-26(20)21)16-23-11-13-24(14-12-23)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,20H,4,9-16H2/t20-/m0/s1
InChIKeyCTZWGZSINBFHFD-FQEVSTJZSA-N
XLogP1.75
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 11291892) is (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is CTZWGZSINBFHFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2/c27-21-15-25(22(28)20-9-4-10-26(20)21)16-23-11-13-24(14-12-23)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,20H,4,9-16H2/t20-/m0/s1.
What are the key properties of (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 378.48 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 11291892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).