2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole

C39H36N6OS — CID 123886965

IUPAC2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole
SMILESc1nc(C2CCCN2)[nH]c1-c1ccc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)c4c5ccc(o5)c34)c3c2C2CCC3C2)s1
InChIInChI=1S/C39H36N6OS/c1-3-26(40-15-1)38-42-18-28(44-38)24-9-7-23(36-30-11-12-31(46-30)37(24)36)22-8-10-25(35-21-6-5-20(17-21)34(22)35)32-13-14-33(47-32)29-19-43-39(45-29)27-4-2-16-41-27/h7-14,18-21,26-27,40-41H,1-6,15-17H2,(H,42,44)(H,43,45)
InChIKeyYOTVDBNUXCUEQK-UHFFFAOYSA-N
MW636.82 g/mol
LogP9.41
Rot. Bonds6

About 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole

2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole (PubChem CID 123886965) has the molecular formula C39H36N6OS and a molecular weight of 636.82 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole
PubChem CID123886965
Molecular FormulaC39H36N6OS
Molecular Weight636.82 g/mol
Exact Mass636.27
IUPAC Name2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole
SMILESc1nc(C2CCCN2)[nH]c1-c1ccc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)c4c5ccc(o5)c34)c3c2C2CCC3C2)s1
InChIInChI=1S/C39H36N6OS/c1-3-26(40-15-1)38-42-18-28(44-38)24-9-7-23(36-30-11-12-31(46-30)37(24)36)22-8-10-25(35-21-6-5-20(17-21)34(22)35)32-13-14-33(47-32)29-19-43-39(45-29)27-4-2-16-41-27/h7-14,18-21,26-27,40-41H,1-6,15-17H2,(H,42,44)(H,43,45)
InChIKeyYOTVDBNUXCUEQK-UHFFFAOYSA-N
XLogP9.41
TPSA94.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole with MolForge

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Related Compounds

2-((S)-pyrrolidin-2-yl)-5-(2-(4-(5-((s)-pyrrolidin-2-yl)-1h-imidazol-2-yl)phenyl)benzofuran-5-yl)-1h-imidazole
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N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]thiophene-2-carboxamide
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2-[1-(1-benzofuran-2-yl)-7-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(2H-isoindol-1-yl)-2-benzothiophen-5-yl]-1H-benzimidazole
CID 53825994
N-[(2S)-3-methyl-1-oxo-1-[2-[4-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
CID 58310378
2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-7-yl]-1H-imidazole
CID 58315892
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58316383
2-[(2S)-pyrrolidin-2-yl]-5-[3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole
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2-[(2S)-pyrrolidin-2-yl]-5-[3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole
CID 66837389
2-[(2S)-pyrrolidin-2-yl]-5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazole
CID 68052746
2-[(2S)-pyrrolidin-2-yl]-5-[4-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazole
CID 68323895
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70911774
methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76758916

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole?
The IUPAC name of 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole (CID 123886965) is 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole.
What is the SMILES notation for 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole?
The canonical SMILES for 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole is c1nc(C2CCCN2)[nH]c1-c1ccc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)c4c5ccc(o5)c34)c3c2C2CCC3C2)s1.
What is the InChIKey of 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole?
The InChIKey is YOTVDBNUXCUEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6OS/c1-3-26(40-15-1)38-42-18-28(44-38)24-9-7-23(36-30-11-12-31(46-30)37(24)36)22-8-10-25(35-21-6-5-20(17-21)34(22)35)32-13-14-33(47-32)29-19-43-39(45-29)27-4-2-16-41-27/h7-14,18-21,26-27,40-41H,1-6,15-17H2,(H,42,44)(H,43,45).
What are the key properties of 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole?
2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole has a molecular weight of 636.82 g/mol, XLogP of 9.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole is sourced from PubChem (CID 123886965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).