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

C39H46ClN11O3 — CID 176891496

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

3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176891496) has the molecular formula C39H46ClN11O3 and a molecular weight of 752.32 g/mol. Its IUPAC name is 3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176891496
• Molecular Formula: C39H46ClN11O3
• Molecular Weight: 752.32 g/mol
• Exact Mass: 751.35
• IUPAC Name: 3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: CC(C)n1c(=O)ccc2cc(Nc3nc(N4CC[C@H](CN5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)[C@H](C)C4)ncc3Cl)cnc21
• InChI: InChI=1S/C39H46ClN11O3/c1-23(2)51-33(53)11-8-25-18-27(19-41-37(25)51)43-36-30(40)20-42-39(45-36)50-13-12-26(24(3)21-50)22-48-14-16-49(17-15-48)31-7-5-6-28-34(46-47(4)35(28)31)29-9-10-32(52)44-38(29)54/h5-8,11,18-20,23-24,26,29H,9-10,12-17,21-22H2,1-4H3,(H,42,43,45)(H,44,52,54)/t24-,26-,29?/m1/s1
• InChIKey: SHJBBPGNAKYHQB-SOJLDYEFSA-N
• XLogP: 4.86
• TPSA: 146.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.32
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
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-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176891496) is 3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is CC(C)n1c(=O)ccc2cc(Nc3nc(N4CC[C@H](CN5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)[C@H](C)C4)ncc3Cl)cnc21.

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

The InChIKey is SHJBBPGNAKYHQB-SOJLDYEFSA-N. The full InChI is InChI=1S/C39H46ClN11O3/c1-23(2)51-33(53)11-8-25-18-27(19-41-37(25)51)43-36-30(40)20-42-39(45-36)50-13-12-26(24(3)21-50)22-48-14-16-49(17-15-48)31-7-5-6-28-34(46-47(4)35(28)31)29-9-10-32(52)44-38(29)54/h5-8,11,18-20,23-24,26,29H,9-10,12-17,21-22H2,1-4H3,(H,42,43,45)(H,44,52,54)/t24-,26-,29?/m1/s1.

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

3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 752.32 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176891496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).