(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C26H33ClN6O3 — CID 66830396

About (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 66830396) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 66830396
• Molecular Formula: C26H33ClN6O3
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.23
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCN(C[C@@H](C)O)CC2
• InChI: InChI=1S/C26H33ClN6O3/c1-14(34)13-33-7-5-15-10-20(21(36-2)11-16(15)6-8-33)30-26-29-12-19(27)25(32-26)31-23-18-4-3-17(9-18)22(23)24(28)35/h3-4,10-12,14,17-18,22-23,34H,5-9,13H2,1-2H3,(H2,28,35)(H2,29,30,31,32)/t14-,17-,18+,22+,23-/m1/s1
• InChIKey: GLPPCSVIARAAOR-MDKCPWPZSA-N
• XLogP: 2.75
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 66830396) is (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

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

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

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

The InChIKey is GLPPCSVIARAAOR-MDKCPWPZSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-14(34)13-33-7-5-15-10-20(21(36-2)11-16(15)6-8-33)30-26-29-12-19(27)25(32-26)31-23-18-4-3-17(9-18)22(23)24(28)35/h3-4,10-12,14,17-18,22-23,34H,5-9,13H2,1-2H3,(H2,28,35)(H2,29,30,31,32)/t14-,17-,18+,22+,23-/m1/s1.

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

(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 513.04 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-[(2R)-2-hydroxypropyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 66830396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).