N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide

C49H57N7O6 — CID 176912538

About N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide

N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide (PubChem CID 176912538) has the molecular formula C49H57N7O6 and a molecular weight of 840.04 g/mol. Its IUPAC name is N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide.

Molecular Properties

• Compound Name: N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide
• PubChem CID: 176912538
• Molecular Formula: C49H57N7O6
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.44
• IUPAC Name: N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide
• SMILES: O=C1CCC(N2Cc3c(OCCNC4CCC(CCCC(=O)Nc5cccc(-c6ccc7c(c6)[C@H]6[C@H](CCN6Cc6ccncc6)[C@@H](CO)N7)c5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H57N7O6/c57-30-42-38-20-24-55(28-32-18-21-50-22-19-32)47(38)39-27-34(12-15-41(39)53-42)33-5-2-6-36(26-33)52-45(58)9-1-4-31-10-13-35(14-11-31)51-23-25-62-44-8-3-7-37-40(44)29-56(49(37)61)43-16-17-46(59)54-48(43)60/h2-3,5-8,12,15,18-19,21-22,26-27,31,35,38,42-43,47,51,53,57H,1,4,9-11,13-14,16-17,20,23-25,28-30H2,(H,52,58)(H,54,59,60)/t31?,35?,38-,42-,43?,47-/m1/s1
• InChIKey: MRIVKVFYBIMEER-GJABDYDWSA-N
• XLogP: 6.20
• TPSA: 165.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide?

The IUPAC name of N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide (CID 176912538) is N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide.

What is the SMILES notation for N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide?

The canonical SMILES for N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide is O=C1CCC(N2Cc3c(OCCNC4CCC(CCCC(=O)Nc5cccc(-c6ccc7c(c6)[C@H]6[C@H](CCN6Cc6ccncc6)[C@@H](CO)N7)c5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide?

The InChIKey is MRIVKVFYBIMEER-GJABDYDWSA-N. The full InChI is InChI=1S/C49H57N7O6/c57-30-42-38-20-24-55(28-32-18-21-50-22-19-32)47(38)39-27-34(12-15-41(39)53-42)33-5-2-6-36(26-33)52-45(58)9-1-4-31-10-13-35(14-11-31)51-23-25-62-44-8-3-7-37-40(44)29-56(49(37)61)43-16-17-46(59)54-48(43)60/h2-3,5-8,12,15,18-19,21-22,26-27,31,35,38,42-43,47,51,53,57H,1,4,9-11,13-14,16-17,20,23-25,28-30H2,(H,52,58)(H,54,59,60)/t31?,35?,38-,42-,43?,47-/m1/s1.

What are the key properties of N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide?

N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide has a molecular weight of 840.04 g/mol, XLogP of 6.20, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide is sourced from PubChem (CID 176912538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).