2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole

C32H36N6 — CID 90137465

IUPAC2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole
SMILESC(#Cc1ccc(C#Cc2cnc([C@@H]3CCCN3)[nH]2)c2c1CC1(CCCCC1)C2)c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C32H36N6/c1-2-14-32(15-3-1)18-26-22(10-12-24-20-35-30(37-24)28-6-4-16-33-28)8-9-23(27(26)19-32)11-13-25-21-36-31(38-25)29-7-5-17-34-29/h8-9,20-21,28-29,33-34H,1-7,14-19H2,(H,35,37)(H,36,38)/t28-,29-/m0/s1
InChIKeyJJGHYNWLFPSVLP-VMPREFPWSA-N
MW504.68 g/mol
LogP4.83
Rot. Bonds2

About 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole

2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole (PubChem CID 90137465) has the molecular formula C32H36N6 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole.

Molecular Properties

Compound Name2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole
PubChem CID90137465
Molecular FormulaC32H36N6
Molecular Weight504.68 g/mol
Exact Mass504.30
IUPAC Name2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole
SMILESC(#Cc1ccc(C#Cc2cnc([C@@H]3CCCN3)[nH]2)c2c1CC1(CCCCC1)C2)c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C32H36N6/c1-2-14-32(15-3-1)18-26-22(10-12-24-20-35-30(37-24)28-6-4-16-33-28)8-9-23(27(26)19-32)11-13-25-21-36-31(38-25)29-7-5-17-34-29/h8-9,20-21,28-29,33-34H,1-7,14-19H2,(H,35,37)(H,36,38)/t28-,29-/m0/s1
InChIKeyJJGHYNWLFPSVLP-VMPREFPWSA-N
XLogP4.83
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole?
The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole (CID 90137465) is 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole.
What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole?
The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole is C(#Cc1ccc(C#Cc2cnc([C@@H]3CCCN3)[nH]2)c2c1CC1(CCCCC1)C2)c1cnc([C@@H]2CCCN2)[nH]1.
What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole?
The InChIKey is JJGHYNWLFPSVLP-VMPREFPWSA-N. The full InChI is InChI=1S/C32H36N6/c1-2-14-32(15-3-1)18-26-22(10-12-24-20-35-30(37-24)28-6-4-16-33-28)8-9-23(27(26)19-32)11-13-25-21-36-31(38-25)29-7-5-17-34-29/h8-9,20-21,28-29,33-34H,1-7,14-19H2,(H,35,37)(H,36,38)/t28-,29-/m0/s1.
What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole?
2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole has a molecular weight of 504.68 g/mol, XLogP of 4.83, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole is sourced from PubChem (CID 90137465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).