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

C46H57N9O5 — CID 172524920

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

N-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide (PubChem CID 172524920) has the molecular formula C46H57N9O5 and a molecular weight of 816.02 g/mol. Its IUPAC name is N-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide
• PubChem CID: 172524920
• Molecular Formula: C46H57N9O5
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.45
• IUPAC Name: N-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CC(c2cc(Nc3nc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)ccc2N2CCN(C3CCOCC3)CC2C)C1
• InChI: InChI=1S/C46H57N9O5/c1-6-41(57)48-32-19-29(20-32)35-22-31(7-8-38(35)53-14-13-52(25-28(53)2)33-10-17-60-18-11-33)49-42-45(59)51(5)26-37(50-42)34-9-12-47-43(36(34)27-56)55-16-15-54-39(44(55)58)21-30-23-46(3,4)24-40(30)54/h6-9,12,21-22,26,28-29,32-33,56H,1,10-11,13-20,23-25,27H2,2-5H3,(H,48,57)(H,49,50)
• InChIKey: KQICLQLNGGLEDG-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 150.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
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-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide?

The IUPAC name of N-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide (CID 172524920) is N-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide is C=CC(=O)NC1CC(c2cc(Nc3nc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)ccc2N2CCN(C3CCOCC3)CC2C)C1.

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

The InChIKey is KQICLQLNGGLEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N9O5/c1-6-41(57)48-32-19-29(20-32)35-22-31(7-8-38(35)53-14-13-52(25-28(53)2)33-10-17-60-18-11-33)49-42-45(59)51(5)26-37(50-42)34-9-12-47-43(36(34)27-56)55-16-15-54-39(44(55)58)21-30-23-46(3,4)24-40(30)54/h6-9,12,21-22,26,28-29,32-33,56H,1,10-11,13-20,23-25,27H2,2-5H3,(H,48,57)(H,49,50).

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

N-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide has a molecular weight of 816.02 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]cyclobutyl]prop-2-enamide is sourced from PubChem (CID 172524920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).