2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole

C30H28N6O — CID 59237096

IUPAC2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole
SMILESc1cc(Oc2ccc(-c3ccc4nc([C@@H]5C[C@H]6C[C@H]6N5)[nH]c4c3)cc2)c2nc([C@@H]3C[C@H]4C[C@H]4N3)[nH]c2c1
InChIInChI=1S/C30H28N6O/c1-2-21-28(36-30(34-21)26-14-18-12-23(18)32-26)27(3-1)37-19-7-4-15(5-8-19)16-6-9-20-24(10-16)35-29(33-20)25-13-17-11-22(17)31-25/h1-10,17-18,22-23,25-26,31-32H,11-14H2,(H,33,35)(H,34,36)/t17-,18-,22-,23-,25+,26+/m1/s1
InChIKeyHZJKRBLDEHGICK-ZFDHWAGRSA-N
MW488.60 g/mol
LogP5.74
Rot. Bonds5

About 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole

2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole (PubChem CID 59237096) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole
PubChem CID59237096
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole
SMILESc1cc(Oc2ccc(-c3ccc4nc([C@@H]5C[C@H]6C[C@H]6N5)[nH]c4c3)cc2)c2nc([C@@H]3C[C@H]4C[C@H]4N3)[nH]c2c1
InChIInChI=1S/C30H28N6O/c1-2-21-28(36-30(34-21)26-14-18-12-23(18)32-26)27(3-1)37-19-7-4-15(5-8-19)16-6-9-20-24(10-16)35-29(33-20)25-13-17-11-22(17)31-25/h1-10,17-18,22-23,25-26,31-32H,11-14H2,(H,33,35)(H,34,36)/t17-,18-,22-,23-,25+,26+/m1/s1
InChIKeyHZJKRBLDEHGICK-ZFDHWAGRSA-N
XLogP5.74
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole?
The IUPAC name of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole (CID 59237096) is 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole.
What is the SMILES notation for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole?
The canonical SMILES for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole is c1cc(Oc2ccc(-c3ccc4nc([C@@H]5C[C@H]6C[C@H]6N5)[nH]c4c3)cc2)c2nc([C@@H]3C[C@H]4C[C@H]4N3)[nH]c2c1.
What is the InChIKey of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole?
The InChIKey is HZJKRBLDEHGICK-ZFDHWAGRSA-N. The full InChI is InChI=1S/C30H28N6O/c1-2-21-28(36-30(34-21)26-14-18-12-23(18)32-26)27(3-1)37-19-7-4-15(5-8-19)16-6-9-20-24(10-16)35-29(33-20)25-13-17-11-22(17)31-25/h1-10,17-18,22-23,25-26,31-32H,11-14H2,(H,33,35)(H,34,36)/t17-,18-,22-,23-,25+,26+/m1/s1.
What are the key properties of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole?
2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole has a molecular weight of 488.60 g/mol, XLogP of 5.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole is sourced from PubChem (CID 59237096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).