(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

C30H46N6O5S — CID 169082613

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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCC(C)C[C@H]1ON(C(=O)/C=C/c2csc(N3CCOCC3)n2)[C@H]2CN(C3CCN(C)CC3)C(=O)[C@H](CC(C)C)N2C1=O
InChIInChI=1S/C30H46N6O5S/c1-20(2)16-24-28(38)34(23-8-10-32(5)11-9-23)18-26-35(24)29(39)25(17-21(3)4)41-36(26)27(37)7-6-22-19-42-30(31-22)33-12-14-40-15-13-33/h6-7,19-21,23-26H,8-18H2,1-5H3/b7-6+/t24-,25+,26-/m0/s1
InChIKeyNLXTWAXQLDUFGN-YEBKLCOFSA-N
MW602.80 g/mol
LogP2.69
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-enoyl]-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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 169082613) has the molecular formula C30H46N6O5S and a molecular weight of 602.80 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-enoyl]-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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID169082613
Molecular FormulaC30H46N6O5S
Molecular Weight602.80 g/mol
Exact Mass602.33
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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCC(C)C[C@H]1ON(C(=O)/C=C/c2csc(N3CCOCC3)n2)[C@H]2CN(C3CCN(C)CC3)C(=O)[C@H](CC(C)C)N2C1=O
InChIInChI=1S/C30H46N6O5S/c1-20(2)16-24-28(38)34(23-8-10-32(5)11-9-23)18-26-35(24)29(39)25(17-21(3)4)41-36(26)27(37)7-6-22-19-42-30(31-22)33-12-14-40-15-13-33/h6-7,19-21,23-26H,8-18H2,1-5H3/b7-6+/t24-,25+,26-/m0/s1
InChIKeyNLXTWAXQLDUFGN-YEBKLCOFSA-N
XLogP2.69
TPSA98.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.80
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione with MolForge

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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-enoyl]-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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 169082613) 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-enoyl]-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-enoyl]-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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CC(C)C[C@H]1ON(C(=O)/C=C/c2csc(N3CCOCC3)n2)[C@H]2CN(C3CCN(C)CC3)C(=O)[C@H](CC(C)C)N2C1=O.
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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is NLXTWAXQLDUFGN-YEBKLCOFSA-N. The full InChI is InChI=1S/C30H46N6O5S/c1-20(2)16-24-28(38)34(23-8-10-32(5)11-9-23)18-26-35(24)29(39)25(17-21(3)4)41-36(26)27(37)7-6-22-19-42-30(31-22)33-12-14-40-15-13-33/h6-7,19-21,23-26H,8-18H2,1-5H3/b7-6+/t24-,25+,26-/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-enoyl]-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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 602.80 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 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-enoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 169082613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).