2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole

C35H36N6 — CID 121427231

IUPAC2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole
SMILESc1cc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)c3c2[C@@H]2CC[C@H]3C2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C35H36N6/c1-3-28(36-15-1)34-38-19-31(41-34)21-7-5-20(6-8-21)25-12-13-26(33-24-10-9-23(17-24)32(25)33)22-11-14-27-30(18-22)40-35(39-27)29-4-2-16-37-29/h5-8,11-14,18-19,23-24,28-29,36-37H,1-4,9-10,15-17H2,(H,38,41)(H,39,40)/t23-,24+,28+,29+/m1/s1
InChIKeyMLQIMVVYRHYXKD-ZTUYAXTRSA-N
MW540.72 g/mol
LogP7.50
Rot. Bonds5

About 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole

2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole (PubChem CID 121427231) has the molecular formula C35H36N6 and a molecular weight of 540.72 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole
PubChem CID121427231
Molecular FormulaC35H36N6
Molecular Weight540.72 g/mol
Exact Mass540.30
IUPAC Name2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole
SMILESc1cc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)c3c2[C@@H]2CC[C@H]3C2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C35H36N6/c1-3-28(36-15-1)34-38-19-31(41-34)21-7-5-20(6-8-21)25-12-13-26(33-24-10-9-23(17-24)32(25)33)22-11-14-27-30(18-22)40-35(39-27)29-4-2-16-37-29/h5-8,11-14,18-19,23-24,28-29,36-37H,1-4,9-10,15-17H2,(H,38,41)(H,39,40)/t23-,24+,28+,29+/m1/s1
InChIKeyMLQIMVVYRHYXKD-ZTUYAXTRSA-N
XLogP7.50
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57339455
methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610273
methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate
CID 155526994
5-Phenylterbenzimidazole
CID 9802544
2-(3H-benzimidazol-5-yl)-6-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 9910390
2-(3H-benzimidazol-5-yl)-6-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 11743266
N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 21985038
methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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Yimitasvir
CID 121427236
2-(3H-benzimidazol-5-yl)-6-(6-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 10477610
1-[[4-[2-(4,5-dihydro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole
CID 25147556
1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole?
The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole (CID 121427231) is 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole is c1cc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)c3c2[C@@H]2CC[C@H]3C2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1.
What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole?
The InChIKey is MLQIMVVYRHYXKD-ZTUYAXTRSA-N. The full InChI is InChI=1S/C35H36N6/c1-3-28(36-15-1)34-38-19-31(41-34)21-7-5-20(6-8-21)25-12-13-26(33-24-10-9-23(17-24)32(25)33)22-11-14-27-30(18-22)40-35(39-27)29-4-2-16-37-29/h5-8,11-14,18-19,23-24,28-29,36-37H,1-4,9-10,15-17H2,(H,38,41)(H,39,40)/t23-,24+,28+,29+/m1/s1.
What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole?
2-[(2S)-pyrrolidin-2-yl]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole has a molecular weight of 540.72 g/mol, XLogP of 7.50, 5 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]-6-[(1S,8R)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole is sourced from PubChem (CID 121427231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).