(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine

C28H32N8O4S — CID 90307360

IUPAC(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESC[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(Nc3nccc4nc(OCc5ccn(C)n5)cnc34)ccc2O1
InChIInChI=1S/C28H32N8O4S/c1-16-12-22-28(4,34-26(29)27(2,3)41(22,37)38)19-13-17(6-7-21(19)40-16)32-25-24-20(8-10-30-25)33-23(14-31-24)39-15-18-9-11-36(5)35-18/h6-11,13-14,16,22H,12,15H2,1-5H3,(H2,29,34)(H,30,32)/t16-,22+,28+/m0/s1
InChIKeyGIBKRLAFYLRJKU-ZDTSMMJXSA-N
MW576.68 g/mol
LogP3.40
Rot. Bonds5

About (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine

(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (PubChem CID 90307360) has the molecular formula C28H32N8O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.

Molecular Properties

Compound Name(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
PubChem CID90307360
Molecular FormulaC28H32N8O4S
Molecular Weight576.68 g/mol
Exact Mass576.23
IUPAC Name(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESC[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(Nc3nccc4nc(OCc5ccn(C)n5)cnc34)ccc2O1
InChIInChI=1S/C28H32N8O4S/c1-16-12-22-28(4,34-26(29)27(2,3)41(22,37)38)19-13-17(6-7-21(19)40-16)32-25-24-20(8-10-30-25)33-23(14-31-24)39-15-18-9-11-36(5)35-18/h6-11,13-14,16,22H,12,15H2,1-5H3,(H2,29,34)(H,30,32)/t16-,22+,28+/m0/s1
InChIKeyGIBKRLAFYLRJKU-ZDTSMMJXSA-N
XLogP3.40
TPSA159.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The IUPAC name of (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (CID 90307360) is (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.
What is the SMILES notation for (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The canonical SMILES for (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(Nc3nccc4nc(OCc5ccn(C)n5)cnc34)ccc2O1.
What is the InChIKey of (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The InChIKey is GIBKRLAFYLRJKU-ZDTSMMJXSA-N. The full InChI is InChI=1S/C28H32N8O4S/c1-16-12-22-28(4,34-26(29)27(2,3)41(22,37)38)19-13-17(6-7-21(19)40-16)32-25-24-20(8-10-30-25)33-23(14-31-24)39-15-18-9-11-36(5)35-18/h6-11,13-14,16,22H,12,15H2,1-5H3,(H2,29,34)(H,30,32)/t16-,22+,28+/m0/s1.
What are the key properties of (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine has a molecular weight of 576.68 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(1-methylpyrazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is sourced from PubChem (CID 90307360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).