1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone

C36H37N5O2 — CID 123171091

IUPAC1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1C(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc[nH]6)ccc5c4)cc3)[nH]2)CC2CCCC21
InChIInChI=1S/C36H37N5O2/c42-35(16-23-12-14-43-15-13-23)41-33-3-1-2-30(33)19-34(41)36-38-21-32(40-36)25-6-4-24(5-7-25)26-8-9-28-18-29(11-10-27(28)17-26)31-20-37-22-39-31/h4-11,17-18,20-23,30,33-34H,1-3,12-16,19H2,(H,37,39)(H,38,40)
InChIKeyGUAWNXPSRCBVNU-UHFFFAOYSA-N
MW571.73 g/mol
LogP7.55
Rot. Bonds6

About 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone

1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 123171091) has the molecular formula C36H37N5O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID123171091
Molecular FormulaC36H37N5O2
Molecular Weight571.73 g/mol
Exact Mass571.29
IUPAC Name1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1C(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc[nH]6)ccc5c4)cc3)[nH]2)CC2CCCC21
InChIInChI=1S/C36H37N5O2/c42-35(16-23-12-14-43-15-13-23)41-33-3-1-2-30(33)19-34(41)36-38-21-32(40-36)25-6-4-24(5-7-25)26-8-9-28-18-29(11-10-27(28)17-26)31-20-37-22-39-31/h4-11,17-18,20-23,30,33-34H,1-3,12-16,19H2,(H,37,39)(H,38,40)
InChIKeyGUAWNXPSRCBVNU-UHFFFAOYSA-N
XLogP7.55
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone with MolForge

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Related Compounds

2-[(2S,5S)-2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-N-methylprop-2-en-1-amine
CID 134421497
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
[2-[(1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
CID 135314862
[(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67344586
methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 52950319
5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazole
CID 122429492
methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123779714
5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-2-(1-methylpyrrolidin-2-yl)-1H-imidazole
CID 129019197
methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(3S)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-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]hexan-2-yl]-2-oxoethyl]carbamate
CID 88941687
methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59611576
tert-butyl (1S,3R,5S)-3-[5-[6-[3-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate
CID 66982259
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 131967646

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone (CID 123171091) is 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)N1C(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc[nH]6)ccc5c4)cc3)[nH]2)CC2CCCC21.
What is the InChIKey of 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is GUAWNXPSRCBVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O2/c42-35(16-23-12-14-43-15-13-23)41-33-3-1-2-30(33)19-34(41)36-38-21-32(40-36)25-6-4-24(5-7-25)26-8-9-28-18-29(11-10-27(28)17-26)31-20-37-22-39-31/h4-11,17-18,20-23,30,33-34H,1-3,12-16,19H2,(H,37,39)(H,38,40).
What are the key properties of 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone?
1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 571.73 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-[6-(1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 123171091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).