N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide

C40H47N9O6S — CID 156718422

About N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide

N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide (PubChem CID 156718422) has the molecular formula C40H47N9O6S and a molecular weight of 781.94 g/mol. Its IUPAC name is N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide
• PubChem CID: 156718422
• Molecular Formula: C40H47N9O6S
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.34
• IUPAC Name: N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)CS1(=O)=O
• InChI: InChI=1S/C40H47N9O6S/c1-6-35(50)43-30-20-27(7-8-32(30)49-16-13-46(24-56(49,53)54)28-10-17-55-18-11-28)42-36-39(52)45(5)23-31(44-36)29-9-12-41-37(25(29)2)48-15-14-47-33(38(48)51)19-26-21-40(3,4)22-34(26)47/h6-9,12,19-20,23,28H,1,10-11,13-18,21-22,24H2,2-5H3,(H,42,44)(H,43,50)
• InChIKey: QFICTTXGGSCWSY-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 164.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide (CID 156718422) is N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)CS1(=O)=O.

What is the InChIKey of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide?

The InChIKey is QFICTTXGGSCWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N9O6S/c1-6-35(50)43-30-20-27(7-8-32(30)49-16-13-46(24-56(49,53)54)28-10-17-55-18-11-28)42-36-39(52)45(5)23-31(44-36)29-9-12-41-37(25(29)2)48-15-14-47-33(38(48)51)19-26-21-40(3,4)22-34(26)47/h6-9,12,19-20,23,28H,1,10-11,13-18,21-22,24H2,2-5H3,(H,42,44)(H,43,50).

What are the key properties of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide?

N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide has a molecular weight of 781.94 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[5-(oxan-4-yl)-1,1-dioxo-1,2,5-thiadiazinan-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 156718422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).