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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]phenyl]prop-2-enamide

C41H47N9O4 — CID 156718494

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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]phenyl]prop-2-enamide (PubChem CID 156718494) has the molecular formula C41H47N9O4 and a molecular weight of 729.89 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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]phenyl]prop-2-enamide
• PubChem CID: 156718494
• Molecular Formula: C41H47N9O4
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.38
• 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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-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(C2COC2)CC12CC2
• InChI: InChI=1S/C41H47N9O4/c1-6-35(51)44-30-18-27(7-8-32(30)50-16-13-47(28-22-54-23-28)24-41(50)10-11-41)43-36-39(53)46(5)21-31(45-36)29-9-12-42-37(25(29)2)49-15-14-48-33(38(49)52)17-26-19-40(3,4)20-34(26)48/h6-9,12,17-18,21,28H,1,10-11,13-16,19-20,22-24H2,2-5H3,(H,43,45)(H,44,51)
• InChIKey: HHZGLJJZUPQICG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 129.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]phenyl]prop-2-enamide (CID 156718494) 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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-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(C2COC2)CC12CC2.

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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]phenyl]prop-2-enamide?

The InChIKey is HHZGLJJZUPQICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N9O4/c1-6-35(51)44-30-18-27(7-8-32(30)50-16-13-47(28-22-54-23-28)24-41(50)10-11-41)43-36-39(53)46(5)21-31(45-36)29-9-12-42-37(25(29)2)49-15-14-48-33(38(49)52)17-26-19-40(3,4)20-34(26)48/h6-9,12,17-18,21,28H,1,10-11,13-16,19-20,22-24H2,2-5H3,(H,43,45)(H,44,51).

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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]phenyl]prop-2-enamide has a molecular weight of 729.89 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-[7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 156718494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).