3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C58H69N11O5 — CID 177301032

About 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177301032) has the molecular formula C58H69N11O5 and a molecular weight of 1000.26 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177301032
• Molecular Formula: C58H69N11O5
• Molecular Weight: 1000.26 g/mol
• Exact Mass: 999.55
• IUPAC Name: 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COCc1nc2ccc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)N6CCC(CN7CCN(Cc8ccc9c(c8)n(C8CC8)c(=O)n9C8CCC(=O)NC8=O)C[C@@H]7C)CC6)cc5)CC3)n4C)cc2[nH]1
• InChI: InChI=1S/C58H69N11O5/c1-36-32-64(33-39-5-14-49-52(29-39)68(44-11-12-44)58(73)69(49)50-15-16-54(70)62-56(50)71)27-28-67(36)34-38-18-23-66(24-19-38)57(72)42-8-6-40(7-9-42)41-20-25-65(26-21-41)37(2)51-31-46-45(17-22-59-55(46)63(51)3)43-10-13-47-48(30-43)61-53(60-47)35-74-4/h5-10,13-14,17,22,29-31,36-38,41,44,50H,11-12,15-16,18-21,23-28,32-35H2,1-4H3,(H,60,61)(H,62,70,71)/t36-,37-,50?/m0/s1
• InChIKey: XBMFHMOMLHJYRF-MGEMESDRSA-N
• XLogP: 7.69
• TPSA: 158.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.26
LogP ≤ 5	7.69
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-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177301032) is 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COCc1nc2ccc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)N6CCC(CN7CCN(Cc8ccc9c(c8)n(C8CC8)c(=O)n9C8CCC(=O)NC8=O)C[C@@H]7C)CC6)cc5)CC3)n4C)cc2[nH]1.

What is the InChIKey of 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XBMFHMOMLHJYRF-MGEMESDRSA-N. The full InChI is InChI=1S/C58H69N11O5/c1-36-32-64(33-39-5-14-49-52(29-39)68(44-11-12-44)58(73)69(49)50-15-16-54(70)62-56(50)71)27-28-67(36)34-38-18-23-66(24-19-38)57(72)42-8-6-40(7-9-42)41-20-25-65(26-21-41)37(2)51-31-46-45(17-22-59-55(46)63(51)3)43-10-13-47-48(30-43)61-53(60-47)35-74-4/h5-10,13-14,17,22,29-31,36-38,41,44,50H,11-12,15-16,18-21,23-28,32-35H2,1-4H3,(H,60,61)(H,62,70,71)/t36-,37-,50?/m0/s1.

What are the key properties of 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 1000.26 g/mol, XLogP of 7.69, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyclopropyl-5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177301032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).