(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

C28H26N6 — CID 66982103

IUPAC(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
SMILESC(#Cc1cnc([C@@H]2C[C@H]3C[C@H]3N2)[nH]1)c1ccc2cc(-c3cnc([C@@H]4C[C@H]5C[C@H]5N4)[nH]3)ccc2c1
InChIInChI=1S/C28H26N6/c1-3-17-8-18(26-14-30-28(34-26)25-12-20-10-23(20)33-25)5-4-16(17)7-15(1)2-6-21-13-29-27(31-21)24-11-19-9-22(19)32-24/h1,3-5,7-8,13-14,19-20,22-25,32-33H,9-12H2,(H,29,31)(H,30,34)/t19-,20-,22-,23-,24+,25+/m1/s1
InChIKeyWHEKFGICIVBXFO-HITKPJKISA-N
MW446.56 g/mol
LogP4.20
Rot. Bonds3

About (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

(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 (PubChem CID 66982103) has the molecular formula C28H26N6 and a molecular weight of 446.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66982103
Molecular FormulaC28H26N6
Molecular Weight446.56 g/mol
Exact Mass446.22
IUPAC Name(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
SMILESC(#Cc1cnc([C@@H]2C[C@H]3C[C@H]3N2)[nH]1)c1ccc2cc(-c3cnc([C@@H]4C[C@H]5C[C@H]5N4)[nH]3)ccc2c1
InChIInChI=1S/C28H26N6/c1-3-17-8-18(26-14-30-28(34-26)25-12-20-10-23(20)33-25)5-4-16(17)7-15(1)2-6-21-13-29-27(31-21)24-11-19-9-22(19)32-24/h1,3-5,7-8,13-14,19-20,22-25,32-33H,9-12H2,(H,29,31)(H,30,34)/t19-,20-,22-,23-,24+,25+/m1/s1
InChIKeyWHEKFGICIVBXFO-HITKPJKISA-N
XLogP4.20
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 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
(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
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
(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-[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
(Z)-1-[6-[2-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-N'-(4-azadispiro[2.1.25.23]non-6-en-6-yl)ethene-1,2-diamine
CID 147234639
2-[2-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl-trimethylsilane
CID 58498889
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
[5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine
CID 134421389
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]-7-[2-[2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3H-benzo[e]benzimidazole
CID 70837035
tert-butyl (3S,5R)-3-[5-[2-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 131967607

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C(#Cc1cnc([C@@H]2C[C@H]3C[C@H]3N2)[nH]1)c1ccc2cc(-c3cnc([C@@H]4C[C@H]5C[C@H]5N4)[nH]3)ccc2c1.
What is the InChIKey of (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?
The InChIKey is WHEKFGICIVBXFO-HITKPJKISA-N. The full InChI is InChI=1S/C28H26N6/c1-3-17-8-18(26-14-30-28(34-26)25-12-20-10-23(20)33-25)5-4-16(17)7-15(1)2-6-21-13-29-27(31-21)24-11-19-9-22(19)32-24/h1,3-5,7-8,13-14,19-20,22-25,32-33H,9-12H2,(H,29,31)(H,30,34)/t19-,20-,22-,23-,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.56 g/mol, XLogP of 4.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66982103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).