1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C49H57N13O5 — CID 177318594

About 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177318594) has the molecular formula C49H57N13O5 and a molecular weight of 908.08 g/mol. Its IUPAC name is 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 177318594
• Molecular Formula: C49H57N13O5
• Molecular Weight: 908.08 g/mol
• Exact Mass: 907.46
• IUPAC Name: 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCOC6(CCN(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)C5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C49H57N13O5/c1-4-21-61-45(64)38-30-50-46(54-43(38)62(61)40-13-6-32-14-18-49(66,5-2)42(32)52-40)51-33-7-9-34(10-8-33)57-22-15-35(16-23-57)59-27-28-67-48(31-59)19-25-58(26-20-48)36-11-12-37-39(29-36)56(3)55-44(37)60-24-17-41(63)53-47(60)65/h4,6-13,29-30,35,66H,1,5,14-28,31H2,2-3H3,(H,50,51,54)(H,53,63,65)/t49-/m1/s1
• InChIKey: ORXVEUJIIXENOU-ANFMRNGASA-N
• XLogP: 5.12
• TPSA: 184.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.08
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 177318594) is 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCOC6(CCN(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)C5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is ORXVEUJIIXENOU-ANFMRNGASA-N. The full InChI is InChI=1S/C49H57N13O5/c1-4-21-61-45(64)38-30-50-46(54-43(38)62(61)40-13-6-32-14-18-49(66,5-2)42(32)52-40)51-33-7-9-34(10-8-33)57-22-15-35(16-23-57)59-27-28-67-48(31-59)19-25-58(26-20-48)36-11-12-37-39(29-36)56(3)55-44(37)60-24-17-41(63)53-47(60)65/h4,6-13,29-30,35,66H,1,5,14-28,31H2,2-3H3,(H,50,51,54)(H,53,63,65)/t49-/m1/s1.

What are the key properties of 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 908.08 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177318594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).