3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one

C40H40N6O — CID 90385690

IUPAC3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one
SMILESO=C1C2CCC1c1c(-c3ccc(-c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)c4c3C3CCC4C3)ccc(-c3cnc([C@@H]4CCCN4)[nH]3)c12
InChIInChI=1S/C40H40N6O/c47-38-27-12-13-28(38)37-26(33-19-43-39(46-33)30-3-1-15-41-30)11-10-25(36(27)37)24-9-8-23(34-21-5-6-22(17-21)35(24)34)20-7-14-29-32(18-20)45-40(44-29)31-4-2-16-42-31/h7-11,14,18-19,21-22,27-28,30-31,41-42H,1-6,12-13,15-17H2,(H,43,46)(H,44,45)/t21?,22?,27?,28?,30-,31-/m0/s1
InChIKeyOMVWQERIKWMCJJ-VYSNAZSZSA-N
MW620.80 g/mol
LogP8.04
Rot. Bonds5

About 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one

3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one (PubChem CID 90385690) has the molecular formula C40H40N6O and a molecular weight of 620.80 g/mol. Its IUPAC name is 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one.

Molecular Properties

Compound Name3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one
PubChem CID90385690
Molecular FormulaC40H40N6O
Molecular Weight620.80 g/mol
Exact Mass620.33
IUPAC Name3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one
SMILESO=C1C2CCC1c1c(-c3ccc(-c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)c4c3C3CCC4C3)ccc(-c3cnc([C@@H]4CCCN4)[nH]3)c12
InChIInChI=1S/C40H40N6O/c47-38-27-12-13-28(38)37-26(33-19-43-39(46-33)30-3-1-15-41-30)11-10-25(36(27)37)24-9-8-23(34-21-5-6-22(17-21)35(24)34)20-7-14-29-32(18-20)45-40(44-29)31-4-2-16-42-31/h7-11,14,18-19,21-22,27-28,30-31,41-42H,1-6,12-13,15-17H2,(H,43,46)(H,44,45)/t21?,22?,27?,28?,30-,31-/m0/s1
InChIKeyOMVWQERIKWMCJJ-VYSNAZSZSA-N
XLogP8.04
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040
2-[(2S)-pyrrolidin-2-yl]-6-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazole
CID 66982264
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole
CID 90385530
4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one
CID 90137531
2-[2-[(2S,5R)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline
CID 147367127
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 67062568
2,3-bis(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)quinoline
CID 175282242
2-pyrrolidin-2-yl-4-[4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenoxy]-1H-benzimidazole
CID 129171884
[2-[2-(hydroxymethyl)-4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]methanol
CID 91336043
phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 78321703
CID 144634275
CID 144634275
5-(4-iodophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 124681351

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one?
The IUPAC name of 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one (CID 90385690) is 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one.
What is the SMILES notation for 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one?
The canonical SMILES for 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one is O=C1C2CCC1c1c(-c3ccc(-c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)c4c3C3CCC4C3)ccc(-c3cnc([C@@H]4CCCN4)[nH]3)c12.
What is the InChIKey of 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one?
The InChIKey is OMVWQERIKWMCJJ-VYSNAZSZSA-N. The full InChI is InChI=1S/C40H40N6O/c47-38-27-12-13-28(38)37-26(33-19-43-39(46-33)30-3-1-15-41-30)11-10-25(36(27)37)24-9-8-23(34-21-5-6-22(17-21)35(24)34)20-7-14-29-32(18-20)45-40(44-29)31-4-2-16-42-31/h7-11,14,18-19,21-22,27-28,30-31,41-42H,1-6,12-13,15-17H2,(H,43,46)(H,44,45)/t21?,22?,27?,28?,30-,31-/m0/s1.
What are the key properties of 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one?
3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one has a molecular weight of 620.80 g/mol, XLogP of 8.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one is sourced from PubChem (CID 90385690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).