3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C59H70N9O4+ — CID 177355644

About 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177355644) has the molecular formula C59H70N9O4+ and a molecular weight of 969.27 g/mol. Its IUPAC name is 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177355644
• Molecular Formula: C59H70N9O4+
• Molecular Weight: 969.27 g/mol
• Exact Mass: 968.55
• IUPAC Name: 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC[C@@H]1CC(CC2CCN(C(=O)c3ccc(C4CCN([C@@H](C)c5cc6c(-c7ccc(N)nc7)ccnc6cc5C)CC4)cc3)CC2)CC/[N+](=C\c2ccc3c(c2)n(C2CC2)c(=O)n3C2CCC(=O)NC2=O)C1
• InChI: InChI=1S/C59H69N9O4/c1-4-39-30-41(18-24-64(35-39)36-42-5-13-52-54(32-42)67(47-11-12-47)59(72)68(52)53-14-16-56(69)63-57(53)70)31-40-19-25-66(26-20-40)58(71)45-8-6-43(7-9-45)44-21-27-65(28-22-44)38(3)49-33-50-48(46-10-15-55(60)62-34-46)17-23-61-51(50)29-37(49)2/h5-10,13,15,17,23,29,32-34,36,38-41,44,47,53H,4,11-12,14,16,18-22,24-28,30-31,35H2,1-3H3,(H2-,60,61,62,63,69,70)/p+1/t38-,39+,41?,53?/m0/s1
• InChIKey: RTHSTJYRAUAIHE-TYOBIKDGSA-O
• XLogP: 9.37
• TPSA: 151.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.27
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177355644) is 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC[C@@H]1CC(CC2CCN(C(=O)c3ccc(C4CCN([C@@H](C)c5cc6c(-c7ccc(N)nc7)ccnc6cc5C)CC4)cc3)CC2)CC/[N+](=C\c2ccc3c(c2)n(C2CC2)c(=O)n3C2CCC(=O)NC2=O)C1.

What is the InChIKey of 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is RTHSTJYRAUAIHE-TYOBIKDGSA-O. The full InChI is InChI=1S/C59H69N9O4/c1-4-39-30-41(18-24-64(35-39)36-42-5-13-52-54(32-42)67(47-11-12-47)59(72)68(52)53-14-16-56(69)63-57(53)70)31-40-19-25-66(26-20-40)58(71)45-8-6-43(7-9-45)44-21-27-65(28-22-44)38(3)49-33-50-48(46-10-15-55(60)62-34-46)17-23-61-51(50)29-37(49)2/h5-10,13,15,17,23,29,32-34,36,38-41,44,47,53H,4,11-12,14,16,18-22,24-28,30-31,35H2,1-3H3,(H2-,60,61,62,63,69,70)/p+1/t38-,39+,41?,53?/m0/s1.

What are the key properties of 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 969.27 g/mol, XLogP of 9.37, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3R)-5-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methylquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylazepan-1-ium-1-ylidene]methyl]-3-cyclopropyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177355644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).