(3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C40H46ClN9O4 — CID 178116660

About (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 178116660) has the molecular formula C40H46ClN9O4 and a molecular weight of 752.32 g/mol. Its IUPAC name is (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 178116660
• Molecular Formula: C40H46ClN9O4
• Molecular Weight: 752.32 g/mol
• Exact Mass: 751.34
• IUPAC Name: (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(CN4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)[C@H](CO)C4)cc3)c2[nH]1
• InChI: InChI=1S/C40H46ClN9O4/c1-25-33(23-47(2)46-25)38-44-36-37(34(41)19-42-39(36)45-38)54-31-9-3-26(4-10-31)20-48-17-18-50(30(22-48)24-51)21-27-13-15-49(16-14-27)29-7-5-28(6-8-29)32-11-12-35(52)43-40(32)53/h3-10,19,23,27,30,32,51H,11-18,20-22,24H2,1-2H3,(H,42,44,45)(H,43,52,53)/t30-,32+/m0/s1
• InChIKey: IHMXXGFZWFQXGN-XDFJSJKPSA-N
• XLogP: 5.03
• TPSA: 144.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.32
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 178116660) is (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(CN4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)[C@H](CO)C4)cc3)c2[nH]1.

What is the InChIKey of (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is IHMXXGFZWFQXGN-XDFJSJKPSA-N. The full InChI is InChI=1S/C40H46ClN9O4/c1-25-33(23-47(2)46-25)38-44-36-37(34(41)19-42-39(36)45-38)54-31-9-3-26(4-10-31)20-48-17-18-50(30(22-48)24-51)21-27-13-15-49(16-14-27)29-7-5-28(6-8-29)32-11-12-35(52)43-40(32)53/h3-10,19,23,27,30,32,51H,11-18,20-22,24H2,1-2H3,(H,42,44,45)(H,43,52,53)/t30-,32+/m0/s1.

What are the key properties of (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 752.32 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).