[(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

C28H33ClN6O6 — CID 129111162

About [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

[(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 129111162) has the molecular formula C28H33ClN6O6 and a molecular weight of 585.06 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 129111162
• Molecular Formula: C28H33ClN6O6
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.22
• IUPAC Name: [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCN(C(=O)C1COCCO1)CC2
• InChI: InChI=1S/C28H33ClN6O6/c1-38-21-12-16-5-7-35(26(36)22-14-39-8-9-40-22)6-4-15(16)11-20(21)32-28-31-13-19(29)25(34-28)33-23-17-2-3-18(10-17)24(23)41-27(30)37/h2-3,11-13,17-18,22-24H,4-10,14H2,1H3,(H2,30,37)(H2,31,32,33,34)/t17-,18+,22?,23+,24-/m0/s1
• InChIKey: WEIKXPFPGNKAQW-HSDOGTCKSA-N
• XLogP: 2.68
• TPSA: 150.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The IUPAC name of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 129111162) is [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

What is the SMILES notation for [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The canonical SMILES for [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCN(C(=O)C1COCCO1)CC2.

What is the InChIKey of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The InChIKey is WEIKXPFPGNKAQW-HSDOGTCKSA-N. The full InChI is InChI=1S/C28H33ClN6O6/c1-38-21-12-16-5-7-35(26(36)22-14-39-8-9-40-22)6-4-15(16)11-20(21)32-28-31-13-19(29)25(34-28)33-23-17-2-3-18(10-17)24(23)41-27(30)37/h2-3,11-13,17-18,22-24H,4-10,14H2,1H3,(H2,30,37)(H2,31,32,33,34)/t17-,18+,22?,23+,24-/m0/s1.

What are the key properties of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

[(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 585.06 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-(1,4-dioxane-2-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 129111162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).