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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-2-yl]phenyl]prop-2-enamide

C42H49N9O5 — CID 164756322

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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-2-yl]phenyl]prop-2-enamide (PubChem CID 164756322) has the molecular formula C42H49N9O5 and a molecular weight of 759.91 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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-2-yl]phenyl]prop-2-enamide
• PubChem CID: 164756322
• Molecular Formula: C42H49N9O5
• Molecular Weight: 759.91 g/mol
• Exact Mass: 759.39
• 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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-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)ccc1C1C(=O)N(C)CCN1C1CCOCC1
• InChI: InChI=1S/C42H49N9O5/c1-7-35(52)45-31-21-27(8-9-30(31)36-40(54)47(5)14-15-49(36)28-11-18-56-19-12-28)44-37-41(55)48(6)24-32(46-37)29-10-13-43-38(25(29)2)51-17-16-50-33(39(51)53)20-26-22-42(3,4)23-34(26)50/h7-10,13,20-21,24,28,36H,1,11-12,14-19,22-23H2,2-6H3,(H,44,46)(H,45,52)
• InChIKey: QSNZVOHONIHSPN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 146.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.91
LogP ≤ 5	4.60
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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-2-yl]phenyl]prop-2-enamide (CID 164756322) 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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-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)ccc1C1C(=O)N(C)CCN1C1CCOCC1.

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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-2-yl]phenyl]prop-2-enamide?

The InChIKey is QSNZVOHONIHSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N9O5/c1-7-35(52)45-31-21-27(8-9-30(31)36-40(54)47(5)14-15-49(36)28-11-18-56-19-12-28)44-37-41(55)48(6)24-32(46-37)29-10-13-43-38(25(29)2)51-17-16-50-33(39(51)53)20-26-22-42(3,4)23-34(26)50/h7-10,13,20-21,24,28,36H,1,11-12,14-19,22-23H2,2-6H3,(H,44,46)(H,45,52).

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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-2-yl]phenyl]prop-2-enamide has a molecular weight of 759.91 g/mol, XLogP of 4.60, 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-[4-methyl-1-(oxan-4-yl)-3-oxopiperazin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 164756322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).