(9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C20H29N3O3 — CID 95121440

IUPAC(9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C[C@H]2C1=O
InChIInChI=1S/C20H29N3O3/c1-21-12-18(25)23-3-2-22(11-16(23)19(21)26)17(24)10-20-7-13-4-14(8-20)6-15(5-13)9-20/h13-16H,2-12H2,1H3/t13?,14?,15?,16-,20?/m0/s1
InChIKeyUFMJILTYXRPDGN-OCABNYQQSA-N
MW359.47 g/mol
LogP1.10
Rot. Bonds2

About (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95121440) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95121440
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C[C@H]2C1=O
InChIInChI=1S/C20H29N3O3/c1-21-12-18(25)23-3-2-22(11-16(23)19(21)26)17(24)10-20-7-13-4-14(8-20)6-15(5-13)9-20/h13-16H,2-12H2,1H3/t13?,14?,15?,16-,20?/m0/s1
InChIKeyUFMJILTYXRPDGN-OCABNYQQSA-N
XLogP1.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 95121440) is (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CN1CC(=O)N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C[C@H]2C1=O.
What is the InChIKey of (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is UFMJILTYXRPDGN-OCABNYQQSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-21-12-18(25)23-3-2-22(11-16(23)19(21)26)17(24)10-20-7-13-4-14(8-20)6-15(5-13)9-20/h13-16H,2-12H2,1H3/t13?,14?,15?,16-,20?/m0/s1.
What are the key properties of (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 359.47 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95121440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).