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

C19H22N4O3 — CID 95207457

IUPAC(9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCN2C(=O)CN(C)C(=O)[C@H]2C1
InChIInChI=1S/C19H22N4O3/c1-12-14(13-5-3-4-6-15(13)20-12)9-17(24)22-7-8-23-16(10-22)19(26)21(2)11-18(23)25/h3-6,16,20H,7-11H2,1-2H3/t16-/m1/s1
InChIKeyASNXDRRTVFZFGV-MRXNPFEDSA-N
MW354.41 g/mol
LogP0.53
Rot. Bonds2

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

(9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95207457) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95207457
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCN2C(=O)CN(C)C(=O)[C@H]2C1
InChIInChI=1S/C19H22N4O3/c1-12-14(13-5-3-4-6-15(13)20-12)9-17(24)22-7-8-23-16(10-22)19(26)21(2)11-18(23)25/h3-6,16,20H,7-11H2,1-2H3/t16-/m1/s1
InChIKeyASNXDRRTVFZFGV-MRXNPFEDSA-N
XLogP0.53
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 95207457) is (9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is Cc1[nH]c2ccccc2c1CC(=O)N1CCN2C(=O)CN(C)C(=O)[C@H]2C1.
What is the InChIKey of (9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is ASNXDRRTVFZFGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-14(13-5-3-4-6-15(13)20-12)9-17(24)22-7-8-23-16(10-22)19(26)21(2)11-18(23)25/h3-6,16,20H,7-11H2,1-2H3/t16-/m1/s1.
What are the key properties of (9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 354.41 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95207457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).