3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C47H54N12O4 — CID 176630012

About 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176630012) has the molecular formula C47H54N12O4 and a molecular weight of 851.03 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176630012
• Molecular Formula: C47H54N12O4
• Molecular Weight: 851.03 g/mol
• Exact Mass: 850.44
• IUPAC Name: 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)c(C)c3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2
• InChI: InChI=1S/C47H54N12O4/c1-5-18-58-45(62)36-27-48-46(52-43(36)59(58)39-12-6-31-14-17-47(3,63)42(31)50-39)49-32-7-11-37(29(2)25-32)57-19-15-30(16-20-57)28-55-21-23-56(24-22-55)33-8-9-34-38(26-33)54(4)53-41(34)35-10-13-40(60)51-44(35)61/h5-9,11-12,25-27,30,35,63H,1,10,13-24,28H2,2-4H3,(H,48,49,52)(H,51,60,61)/t35?,47-/m1/s1
• InChIKey: QUISJWLGUADADW-PFTIORHPSA-N
• XLogP: 4.81
• TPSA: 171.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.03
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176630012) is 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)c(C)c3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2.

What is the InChIKey of 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is QUISJWLGUADADW-PFTIORHPSA-N. The full InChI is InChI=1S/C47H54N12O4/c1-5-18-58-45(62)36-27-48-46(52-43(36)59(58)39-12-6-31-14-17-47(3,63)42(31)50-39)49-32-7-11-37(29(2)25-32)57-19-15-30(16-20-57)28-55-21-23-56(24-22-55)33-8-9-34-38(26-33)54(4)53-41(34)35-10-13-40(60)51-44(35)61/h5-9,11-12,25-27,30,35,63H,1,10,13-24,28H2,2-4H3,(H,48,49,52)(H,51,60,61)/t35?,47-/m1/s1.

What are the key properties of 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 851.03 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176630012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).