1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

C57H60Cl2N8O6 — CID 176912561

About 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 176912561) has the molecular formula C57H60Cl2N8O6 and a molecular weight of 1024.06 g/mol. Its IUPAC name is 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• PubChem CID: 176912561
• Molecular Formula: C57H60Cl2N8O6
• Molecular Weight: 1024.06 g/mol
• Exact Mass: 1022.40
• IUPAC Name: 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• SMILES: COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCNc3cccc(-c4ccc5c(c4)[C@H]4[C@H](CCN4Cc4ccncc4)[C@@H](CO)N5)c3)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C57H60Cl2N8O6/c1-36(2)73-51-31-45(71-3)16-17-47(51)56-63-53(38-7-12-42(58)13-8-38)54(39-9-14-43(59)15-10-39)67(56)57(70)66-26-25-64(52(69)33-66)27-28-72-35-61-44-6-4-5-40(29-44)41-11-18-49-48(30-41)55-46(50(34-68)62-49)21-24-65(55)32-37-19-22-60-23-20-37/h4-20,22-23,29-31,36,46,50,53-55,61-62,68H,21,24-28,32-35H2,1-3H3/t46-,50-,53-,54+,55-/m1/s1
• InChIKey: QFJSAXQLALBSRJ-QEAARABKSA-N
• XLogP: 10.10
• TPSA: 144.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.06
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The IUPAC name of 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 176912561) is 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

What is the SMILES notation for 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The canonical SMILES for 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCNc3cccc(-c4ccc5c(c4)[C@H]4[C@H](CCN4Cc4ccncc4)[C@@H](CO)N5)c3)C(=O)C2)c(OC(C)C)c1.

What is the InChIKey of 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The InChIKey is QFJSAXQLALBSRJ-QEAARABKSA-N. The full InChI is InChI=1S/C57H60Cl2N8O6/c1-36(2)73-51-31-45(71-3)16-17-47(51)56-63-53(38-7-12-42(58)13-8-38)54(39-9-14-43(59)15-10-39)67(56)57(70)66-26-25-64(52(69)33-66)27-28-72-35-61-44-6-4-5-40(29-44)41-11-18-49-48(30-41)55-46(50(34-68)62-49)21-24-65(55)32-37-19-22-60-23-20-37/h4-20,22-23,29-31,36,46,50,53-55,61-62,68H,21,24-28,32-35H2,1-3H3/t46-,50-,53-,54+,55-/m1/s1.

What are the key properties of 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 1024.06 g/mol, XLogP of 10.10, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]methoxy]ethyl]-4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 176912561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).