[(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone

C48H38Cl2N8O4 — CID 88880934

IUPAC[(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone
SMILESCOc1cccc2c(C(=O)N3[C@@H]4C[C@@H]4C[C@H]3c3ncc(-c4ccc5cc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7C(=O)c7nc(Cl)cc8c(OC)cccc78)[nH]6)ccc5c4)[nH]3)nc(Cl)cc12
InChIInChI=1S/C48H38Cl2N8O4/c1-61-39-7-3-5-29-31(39)19-41(49)55-43(29)47(59)57-35-15-27(35)17-37(57)45-51-21-33(53-45)25-11-9-24-14-26(12-10-23(24)13-25)34-22-52-46(54-34)38-18-28-16-36(28)58(38)48(60)44-30-6-4-8-40(62-2)32(30)20-42(50)56-44/h3-14,19-22,27-28,35-38H,15-18H2,1-2H3,(H,51,53)(H,52,54)/t27-,28-,35-,36-,37+,38+/m1/s1
InChIKeyDABAFUJLJJAOCX-XORSPUPRSA-N
MW861.79 g/mol
LogP9.99
Rot. Bonds8

About [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone

[(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone (PubChem CID 88880934) has the molecular formula C48H38Cl2N8O4 and a molecular weight of 861.79 g/mol. Its IUPAC name is [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone.

Molecular Properties

Compound Name[(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone
PubChem CID88880934
Molecular FormulaC48H38Cl2N8O4
Molecular Weight861.79 g/mol
Exact Mass860.24
IUPAC Name[(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone
SMILESCOc1cccc2c(C(=O)N3[C@@H]4C[C@@H]4C[C@H]3c3ncc(-c4ccc5cc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7C(=O)c7nc(Cl)cc8c(OC)cccc78)[nH]6)ccc5c4)[nH]3)nc(Cl)cc12
InChIInChI=1S/C48H38Cl2N8O4/c1-61-39-7-3-5-29-31(39)19-41(49)55-43(29)47(59)57-35-15-27(35)17-37(57)45-51-21-33(53-45)25-11-9-24-14-26(12-10-23(24)13-25)34-22-52-46(54-34)38-18-28-16-36(28)58(38)48(60)44-30-6-4-8-40(62-2)32(30)20-42(50)56-44/h3-14,19-22,27-28,35-38H,15-18H2,1-2H3,(H,51,53)(H,52,54)/t27-,28-,35-,36-,37+,38+/m1/s1
InChIKeyDABAFUJLJJAOCX-XORSPUPRSA-N
XLogP9.99
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.79
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?
The IUPAC name of [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone (CID 88880934) is [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone.
What is the SMILES notation for [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?
The canonical SMILES for [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone is COc1cccc2c(C(=O)N3[C@@H]4C[C@@H]4C[C@H]3c3ncc(-c4ccc5cc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7C(=O)c7nc(Cl)cc8c(OC)cccc78)[nH]6)ccc5c4)[nH]3)nc(Cl)cc12.
What is the InChIKey of [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?
The InChIKey is DABAFUJLJJAOCX-XORSPUPRSA-N. The full InChI is InChI=1S/C48H38Cl2N8O4/c1-61-39-7-3-5-29-31(39)19-41(49)55-43(29)47(59)57-35-15-27(35)17-37(57)45-51-21-33(53-45)25-11-9-24-14-26(12-10-23(24)13-25)34-22-52-46(54-34)38-18-28-16-36(28)58(38)48(60)44-30-6-4-8-40(62-2)32(30)20-42(50)56-44/h3-14,19-22,27-28,35-38H,15-18H2,1-2H3,(H,51,53)(H,52,54)/t27-,28-,35-,36-,37+,38+/m1/s1.
What are the key properties of [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?
[(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone has a molecular weight of 861.79 g/mol, XLogP of 9.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone is sourced from PubChem (CID 88880934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).