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

C27H30N6O4S — CID 77107288

IUPAC(4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[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]3CC(C)(C)O4)nccc2n1
InChIInChI=1S/C27H30N6O4S/c1-7-12-36-21-15-30-22-18(32-21)10-11-29-23(22)31-16-8-9-19-17(13-16)27(6)20(14-25(2,3)37-19)38(34,35)26(4,5)24(28)33-27/h1,8-11,13,15,20H,12,14H2,2-6H3,(H2,28,33)(H,29,31)/t20-,27-/m1/s1
InChIKeyKLMOKNGCPJWUCY-NFQMXDRXSA-N
MW534.64 g/mol
LogP3.49
Rot. Bonds4

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

(4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (PubChem CID 77107288) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is (4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.

Molecular Properties

Compound Name(4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
PubChem CID77107288
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name(4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[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]3CC(C)(C)O4)nccc2n1
InChIInChI=1S/C27H30N6O4S/c1-7-12-36-21-15-30-22-18(32-21)10-11-29-23(22)31-16-8-9-19-17(13-16)27(6)20(14-25(2,3)37-19)38(34,35)26(4,5)24(28)33-27/h1,8-11,13,15,20H,12,14H2,2-6H3,(H2,28,33)(H,29,31)/t20-,27-/m1/s1
InChIKeyKLMOKNGCPJWUCY-NFQMXDRXSA-N
XLogP3.49
TPSA141.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[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,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The IUPAC name of (4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (CID 77107288) is (4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.
What is the SMILES notation for (4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The canonical SMILES for (4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[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]3CC(C)(C)O4)nccc2n1.
What is the InChIKey of (4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The InChIKey is KLMOKNGCPJWUCY-NFQMXDRXSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-7-12-36-21-15-30-22-18(32-21)10-11-29-23(22)31-16-8-9-19-17(13-16)27(6)20(14-25(2,3)37-19)38(34,35)26(4,5)24(28)33-27/h1,8-11,13,15,20H,12,14H2,2-6H3,(H2,28,33)(H,29,31)/t20-,27-/m1/s1.
What are the key properties of (4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
(4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine has a molecular weight of 534.64 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bR)-3,3,6,6,11b-pentamethyl-4,4-dioxo-10-N-(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)-4a,5-dihydro-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is sourced from PubChem (CID 77107288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).