(6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione

C26H30N4O2 — CID 89153029

IUPAC(6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESC#CCN1CC(=O)N2[C@H](CN(CC(c3ccccc3)c3ccccc3)C(=O)[C@@H]2C(C)C)N1
InChIInChI=1S/C26H30N4O2/c1-4-15-29-18-24(31)30-23(27-29)17-28(26(32)25(30)19(2)3)16-22(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h1,5-14,19,22-23,25,27H,15-18H2,2-3H3/t23-,25+/m1/s1
InChIKeyKIHTWMBPLDZGIC-NOZRDPDXSA-N
MW430.55 g/mol
LogP2.29
Rot. Bonds6

About (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione

(6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 89153029) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

Compound Name(6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione
PubChem CID89153029
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESC#CCN1CC(=O)N2[C@H](CN(CC(c3ccccc3)c3ccccc3)C(=O)[C@@H]2C(C)C)N1
InChIInChI=1S/C26H30N4O2/c1-4-15-29-18-24(31)30-23(27-29)17-28(26(32)25(30)19(2)3)16-22(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h1,5-14,19,22-23,25,27H,15-18H2,2-3H3/t23-,25+/m1/s1
InChIKeyKIHTWMBPLDZGIC-NOZRDPDXSA-N
XLogP2.29
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The IUPAC name of (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 89153029) is (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione.
What is the SMILES notation for (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The canonical SMILES for (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione is C#CCN1CC(=O)N2[C@H](CN(CC(c3ccccc3)c3ccccc3)C(=O)[C@@H]2C(C)C)N1.
What is the InChIKey of (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The InChIKey is KIHTWMBPLDZGIC-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-4-15-29-18-24(31)30-23(27-29)17-28(26(32)25(30)19(2)3)16-22(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h1,5-14,19,22-23,25,27H,15-18H2,2-3H3/t23-,25+/m1/s1.
What are the key properties of (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione?
(6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 430.55 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-(2,2-diphenylethyl)-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 89153029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).