(1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C29H36ClN7O5 — CID 152750886

About (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 152750886) has the molecular formula C29H36ClN7O5 and a molecular weight of 598.10 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 152750886
• Molecular Formula: C29H36ClN7O5
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.25
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: CCN1C(=O)[C@@H](NC(=O)CN(C)C)CCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3C4)n1)c2OC
• InChI: InChI=1S/C29H36ClN7O5/c1-5-37-21-11-10-19(25(42-4)17(21)8-9-20(27(37)39)32-22(38)14-36(2)3)33-29-31-13-18(30)26(35-29)34-24-16-7-6-15(12-16)23(24)28(40)41/h6-7,10-11,13,15-16,20,23-24H,5,8-9,12,14H2,1-4H3,(H,32,38)(H,40,41)(H2,31,33,34,35)/t15-,16+,20+,23+,24-/m1/s1
• InChIKey: AWWXXKLADUECFV-JWGPGCLESA-N
• XLogP: 2.91
• TPSA: 149.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 152750886) is (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCN1C(=O)[C@@H](NC(=O)CN(C)C)CCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3C4)n1)c2OC.

What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is AWWXXKLADUECFV-JWGPGCLESA-N. The full InChI is InChI=1S/C29H36ClN7O5/c1-5-37-21-11-10-19(25(42-4)17(21)8-9-20(27(37)39)32-22(38)14-36(2)3)33-29-31-13-18(30)26(35-29)34-24-16-7-6-15(12-16)23(24)28(40)41/h6-7,10-11,13,15-16,20,23-24H,5,8-9,12,14H2,1-4H3,(H,32,38)(H,40,41)(H2,31,33,34,35)/t15-,16+,20+,23+,24-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 598.10 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 152750886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).