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

C26H28N6O4S — CID 77107287

IUPAC(4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESC#CCOc1cnc2c(Nc3ccc4c(c3)[C@@]3(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]3C[C@H](C)O4)nccc2n1
InChIInChI=1S/C26H28N6O4S/c1-6-11-35-21-14-29-22-18(31-21)9-10-28-23(22)30-16-7-8-19-17(13-16)26(5)20(12-15(2)36-19)37(33,34)25(3,4)24(27)32-26/h1,7-10,13-15,20H,11-12H2,2-5H3,(H2,27,32)(H,28,30)/t15-,20+,26+/m0/s1
InChIKeyBWWZRWDCHXRDGL-HKVFQQTMSA-N
MW520.62 g/mol
LogP3.10
Rot. Bonds4

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

(4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (PubChem CID 77107287) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is (4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-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-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
PubChem CID77107287
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name(4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESC#CCOc1cnc2c(Nc3ccc4c(c3)[C@@]3(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]3C[C@H](C)O4)nccc2n1
InChIInChI=1S/C26H28N6O4S/c1-6-11-35-21-14-29-22-18(31-21)9-10-28-23(22)30-16-7-8-19-17(13-16)26(5)20(12-15(2)36-19)37(33,34)25(3,4)24(27)32-26/h1,7-10,13-15,20H,11-12H2,2-5H3,(H2,27,32)(H,28,30)/t15-,20+,26+/m0/s1
InChIKeyBWWZRWDCHXRDGL-HKVFQQTMSA-N
XLogP3.10
TPSA141.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-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-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (CID 77107287) is (4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-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-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-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-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is C#CCOc1cnc2c(Nc3ccc4c(c3)[C@@]3(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]3C[C@H](C)O4)nccc2n1.
What is the InChIKey of (4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The InChIKey is BWWZRWDCHXRDGL-HKVFQQTMSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-6-11-35-21-14-29-22-18(31-21)9-10-28-23(22)30-16-7-8-19-17(13-16)26(5)20(12-15(2)36-19)37(33,34)25(3,4)24(27)32-26/h1,7-10,13-15,20H,11-12H2,2-5H3,(H2,27,32)(H,28,30)/t15-,20+,26+/m0/s1.
What are the key properties of (4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
(4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine has a molecular weight of 520.62 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,11bR)-3,3,6,11b-tetramethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is sourced from PubChem (CID 77107287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).