(1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane

C32H30N6 — CID 66982445

IUPAC(1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
SMILESc1cc(-c2cnc([C@@H]3C[C@@H]4C[C@@H]4N3)[nH]2)ccc1-c1ccc2cc(-c3cnc([C@@H]4C[C@@H]5C[C@@H]5N4)[nH]3)ccc2c1
InChIInChI=1S/C32H30N6/c1-3-18(29-15-33-31(37-29)27-13-23-11-25(23)35-27)4-2-17(1)19-5-6-21-10-22(8-7-20(21)9-19)30-16-34-32(38-30)28-14-24-12-26(24)36-28/h1-10,15-16,23-28,35-36H,11-14H2,(H,33,37)(H,34,38)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyKBHLWIWHSCUMEZ-QUQVWLGBSA-N
MW498.63 g/mol
LogP6.13
Rot. Bonds5

About (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane

(1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane (PubChem CID 66982445) has the molecular formula C32H30N6 and a molecular weight of 498.63 g/mol. Its IUPAC name is (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
PubChem CID66982445
Molecular FormulaC32H30N6
Molecular Weight498.63 g/mol
Exact Mass498.25
IUPAC Name(1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
SMILESc1cc(-c2cnc([C@@H]3C[C@@H]4C[C@@H]4N3)[nH]2)ccc1-c1ccc2cc(-c3cnc([C@@H]4C[C@@H]5C[C@@H]5N4)[nH]3)ccc2c1
InChIInChI=1S/C32H30N6/c1-3-18(29-15-33-31(37-29)27-13-23-11-25(23)35-27)4-2-17(1)19-5-6-21-10-22(8-7-20(21)9-19)30-16-34-32(38-30)28-14-24-12-26(24)36-28/h1-10,15-16,23-28,35-36H,11-14H2,(H,33,37)(H,34,38)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyKBHLWIWHSCUMEZ-QUQVWLGBSA-N
XLogP6.13
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

(1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 154194213
3-[5-[4-[4-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 24899595
3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66982222
(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 66982103
(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 58209601
3-[4-[4-[4-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 123350976
2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-4-carbonitrile
CID 70673417
[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]methanimine
CID 137211925
methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123329634
(3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 129022563
2-[(2S,5S)-5-methylpyrrolidin-2-yl]-5-naphthalen-2-yl-1H-imidazole
CID 141299520
methyl N-[1-[(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 131967517

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane (CID 66982445) is (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane is c1cc(-c2cnc([C@@H]3C[C@@H]4C[C@@H]4N3)[nH]2)ccc1-c1ccc2cc(-c3cnc([C@@H]4C[C@@H]5C[C@@H]5N4)[nH]3)ccc2c1.
What is the InChIKey of (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
The InChIKey is KBHLWIWHSCUMEZ-QUQVWLGBSA-N. The full InChI is InChI=1S/C32H30N6/c1-3-18(29-15-33-31(37-29)27-13-23-11-25(23)35-27)4-2-17(1)19-5-6-21-10-22(8-7-20(21)9-19)30-16-34-32(38-30)28-14-24-12-26(24)36-28/h1-10,15-16,23-28,35-36H,11-14H2,(H,33,37)(H,34,38)/t23-,24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
(1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane has a molecular weight of 498.63 g/mol, XLogP of 6.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 66982445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).