3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C40H47ClN10O4 — CID 176891497

About 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176891497) has the molecular formula C40H47ClN10O4 and a molecular weight of 767.34 g/mol. Its IUPAC name is 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176891497
• Molecular Formula: C40H47ClN10O4
• Molecular Weight: 767.34 g/mol
• Exact Mass: 766.35
• IUPAC Name: 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: CC(C)n1c(=O)ccc2cc(Nc3nc(N4CCC([C@@](C)(O)C5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)ncc3Cl)cnc21
• InChI: InChI=1S/C40H47ClN10O4/c1-23(2)51-33(53)11-8-24-20-27(21-42-37(24)51)44-36-30(41)22-43-39(46-36)50-18-14-26(15-19-50)40(3,55)25-12-16-49(17-13-25)31-7-5-6-28-34(47-48(4)35(28)31)29-9-10-32(52)45-38(29)54/h5-8,11,20-23,25-26,29,55H,9-10,12-19H2,1-4H3,(H,43,44,46)(H,45,52,54)/t29?,40-/m0/s1
• InChIKey: VCHCAORNJRWYAT-HMEHGHDBSA-N
• XLogP: 5.46
• TPSA: 163.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.34
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176891497) is 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is CC(C)n1c(=O)ccc2cc(Nc3nc(N4CCC([C@@](C)(O)C5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)ncc3Cl)cnc21.

What is the InChIKey of 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is VCHCAORNJRWYAT-HMEHGHDBSA-N. The full InChI is InChI=1S/C40H47ClN10O4/c1-23(2)51-33(53)11-8-24-20-27(21-42-37(24)51)44-36-30(41)22-43-39(46-36)50-18-14-26(15-19-50)40(3,55)25-12-16-49(17-13-25)31-7-5-6-28-34(47-48(4)35(28)31)29-9-10-32(52)45-38(29)54/h5-8,11,20-23,25-26,29,55H,9-10,12-19H2,1-4H3,(H,43,44,46)(H,45,52,54)/t29?,40-/m0/s1.

What are the key properties of 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 767.34 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176891497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).