4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide

C50H58N10O5 — CID 170008986

About 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide

4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide (PubChem CID 170008986) has the molecular formula C50H58N10O5 and a molecular weight of 879.08 g/mol. Its IUPAC name is 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide
• PubChem CID: 170008986
• Molecular Formula: C50H58N10O5
• Molecular Weight: 879.08 g/mol
• Exact Mass: 878.46
• IUPAC Name: 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C3CCC(N5CCc6ccc7c(C(C)CCC(=O)NC=O)noc7c6CC5)CC3)C4)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
• InChI: InChI=1S/C50H58N10O5/c1-4-23-59-48(63)41-28-51-49(55-47(41)60(59)42-16-9-33-18-22-50(64,5-2)46(33)54-42)53-36-10-7-35-29-58(25-20-34(35)27-36)38-13-11-37(12-14-38)57-24-19-32-8-15-40-44(31(3)6-17-43(62)52-30-61)56-65-45(40)39(32)21-26-57/h4,7-10,15-16,27-28,30-31,37-38,64H,1,5-6,11-14,17-26,29H2,2-3H3,(H,51,53,55)(H,52,61,62)
• InChIKey: ZSMGKISAXJNQEB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 176.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.08
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide?

The IUPAC name of 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide (CID 170008986) is 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide.

What is the SMILES notation for 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide?

The canonical SMILES for 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C3CCC(N5CCc6ccc7c(C(C)CCC(=O)NC=O)noc7c6CC5)CC3)C4)nc2n1-c1ccc2c(n1)C(O)(CC)CC2.

What is the InChIKey of 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide?

The InChIKey is ZSMGKISAXJNQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N10O5/c1-4-23-59-48(63)41-28-51-49(55-47(41)60(59)42-16-9-33-18-22-50(64,5-2)46(33)54-42)53-36-10-7-35-29-58(25-20-34(35)27-36)38-13-11-37(12-14-38)57-24-19-32-8-15-40-44(31(3)6-17-43(62)52-30-61)56-65-45(40)39(32)21-26-57/h4,7-10,15-16,27-28,30-31,37-38,64H,1,5-6,11-14,17-26,29H2,2-3H3,(H,51,53,55)(H,52,61,62).

What are the key properties of 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide?

4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide has a molecular weight of 879.08 g/mol, XLogP of 6.52, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4-[6-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepin-3-yl]-N-formylpentanamide is sourced from PubChem (CID 170008986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).