(E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide

C31H43N7O3 — CID 138649844

About (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide

(E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide (PubChem CID 138649844) has the molecular formula C31H43N7O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide
• PubChem CID: 138649844
• Molecular Formula: C31H43N7O3
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.34
• IUPAC Name: (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide
• SMILES: C/C=C(/Nc1ccc(N2CCN(C3COC3)CC2)cn1)C(=O)N(C)C(C)N1CCn2c(cc3c2CC(C)(C)C3)C1=O
• InChI: InChI=1S/C31H43N7O3/c1-6-25(33-28-8-7-23(18-32-28)35-9-11-36(12-10-35)24-19-41-20-24)29(39)34(5)21(2)37-13-14-38-26(30(37)40)15-22-16-31(3,4)17-27(22)38/h6-8,15,18,21,24H,9-14,16-17,19-20H2,1-5H3,(H,32,33)/b25-6+
• InChIKey: UXULLYBJZHMGSI-KXEZBXAJSA-N
• XLogP: 2.80
• TPSA: 86.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide?

The IUPAC name of (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide (CID 138649844) is (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide.

What is the SMILES notation for (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide?

The canonical SMILES for (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide is C/C=C(/Nc1ccc(N2CCN(C3COC3)CC2)cn1)C(=O)N(C)C(C)N1CCn2c(cc3c2CC(C)(C)C3)C1=O.

What is the InChIKey of (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide?

The InChIKey is UXULLYBJZHMGSI-KXEZBXAJSA-N. The full InChI is InChI=1S/C31H43N7O3/c1-6-25(33-28-8-7-23(18-32-28)35-9-11-36(12-10-35)24-19-41-20-24)29(39)34(5)21(2)37-13-14-38-26(30(37)40)15-22-16-31(3,4)17-27(22)38/h6-8,15,18,21,24H,9-14,16-17,19-20H2,1-5H3,(H,32,33)/b25-6+.

What are the key properties of (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide?

(E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide has a molecular weight of 561.73 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)ethyl]-N-methyl-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]but-2-enamide is sourced from PubChem (CID 138649844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).