(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

C30H47N7O4S — CID 169028941

IUPAC(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILES[H]/N=C(\C=C\c1csc(N2CCOCC2)n1)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C30H47N7O4S/c1-20(2)16-24-28(38)35(23-8-10-33(5)11-9-23)18-27-36(24)29(39)25(17-21(3)4)41-37(27)26(31)7-6-22-19-42-30(32-22)34-12-14-40-15-13-34/h6-7,19-21,23-25,27,31H,8-18H2,1-5H3/b7-6+,31-26+/t24-,25+,27-/m0/s1
InChIKeySTSYZPSFQHHDMB-SYFVZKGFSA-N
MW601.82 g/mol
LogP3.14
Rot. Bonds8

About (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 169028941) has the molecular formula C30H47N7O4S and a molecular weight of 601.82 g/mol. Its IUPAC name is (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.

Molecular Properties

Compound Name(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID169028941
Molecular FormulaC30H47N7O4S
Molecular Weight601.82 g/mol
Exact Mass601.34
IUPAC Name(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILES[H]/N=C(\C=C\c1csc(N2CCOCC2)n1)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C30H47N7O4S/c1-20(2)16-24-28(38)35(23-8-10-33(5)11-9-23)18-27-36(24)29(39)25(17-21(3)4)41-37(27)26(31)7-6-22-19-42-30(32-22)34-12-14-40-15-13-34/h6-7,19-21,23-25,27,31H,8-18H2,1-5H3/b7-6+,31-26+/t24-,25+,27-/m0/s1
InChIKeySTSYZPSFQHHDMB-SYFVZKGFSA-N
XLogP3.14
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
CID 168160516
(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
CID 169082613
(E)-1-[(3R,6S)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-3,4,6,7-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 175898027

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The IUPAC name of (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 169028941) is (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.
What is the SMILES notation for (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The canonical SMILES for (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is [H]/N=C(\C=C\c1csc(N2CCOCC2)n1)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)C.
What is the InChIKey of (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is STSYZPSFQHHDMB-SYFVZKGFSA-N. The full InChI is InChI=1S/C30H47N7O4S/c1-20(2)16-24-28(38)35(23-8-10-33(5)11-9-23)18-27-36(24)29(39)25(17-21(3)4)41-37(27)26(31)7-6-22-19-42-30(32-22)34-12-14-40-15-13-34/h6-7,19-21,23-25,27,31H,8-18H2,1-5H3/b7-6+,31-26+/t24-,25+,27-/m0/s1.
What are the key properties of (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 601.82 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 169028941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).