6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid

C41H38N6O4 — CID 151845750

IUPAC6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid
SMILESO=C(O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)OCc6ccccc6)[nH]5)ccc4c3)cc2)[nH]1
InChIInChI=1S/C41H38N6O4/c48-39(49)47-25-41(16-17-41)21-36(47)38-43-22-33(44-38)28-10-8-27(9-11-28)29-12-13-31-20-32(15-14-30(31)19-29)34-23-42-37(45-34)35-7-4-18-46(35)40(50)51-24-26-5-2-1-3-6-26/h1-3,5-6,8-15,19-20,22-23,35-36H,4,7,16-18,21,24-25H2,(H,42,45)(H,43,44)(H,48,49)
InChIKeySHPOKKZINXCABH-UHFFFAOYSA-N
MW678.79 g/mol
LogP8.97
Rot. Bonds7

About 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid

6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid (PubChem CID 151845750) has the molecular formula C41H38N6O4 and a molecular weight of 678.79 g/mol. Its IUPAC name is 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid.

Molecular Properties

Compound Name6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid
PubChem CID151845750
Molecular FormulaC41H38N6O4
Molecular Weight678.79 g/mol
Exact Mass678.30
IUPAC Name6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid
SMILESO=C(O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)OCc6ccccc6)[nH]5)ccc4c3)cc2)[nH]1
InChIInChI=1S/C41H38N6O4/c48-39(49)47-25-41(16-17-41)21-36(47)38-43-22-33(44-38)28-10-8-27(9-11-28)29-12-13-31-20-32(15-14-30(31)19-29)34-23-42-37(45-34)35-7-4-18-46(35)40(50)51-24-26-5-2-1-3-6-26/h1-3,5-6,8-15,19-20,22-23,35-36H,4,7,16-18,21,24-25H2,(H,42,45)(H,43,44)(H,48,49)
InChIKeySHPOKKZINXCABH-UHFFFAOYSA-N
XLogP8.97
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-difluoro-2-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129094825
(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90893083
benzyl 4-methyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazine-1-carboxylate
CID 155796420
benzyl (2S)-2-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681665
benzyl (2S)-2-[6-[2-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 89491865
tert-butyl 3,3-dimethyl-5-[7-[4-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 78102704
benzyl (2S)-2-[5-[4-[3-oxo-1-phenyl-6-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58298728
methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90983079
tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58449646
tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 161391553
6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid
CID 151687874
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid?
The IUPAC name of 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid (CID 151845750) is 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid.
What is the SMILES notation for 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid?
The canonical SMILES for 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid is O=C(O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)OCc6ccccc6)[nH]5)ccc4c3)cc2)[nH]1.
What is the InChIKey of 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid?
The InChIKey is SHPOKKZINXCABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N6O4/c48-39(49)47-25-41(16-17-41)21-36(47)38-43-22-33(44-38)28-10-8-27(9-11-28)29-12-13-31-20-32(15-14-30(31)19-29)34-23-42-37(45-34)35-7-4-18-46(35)40(50)51-24-26-5-2-1-3-6-26/h1-3,5-6,8-15,19-20,22-23,35-36H,4,7,16-18,21,24-25H2,(H,42,45)(H,43,44)(H,48,49).
What are the key properties of 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid?
6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid has a molecular weight of 678.79 g/mol, XLogP of 8.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid is sourced from PubChem (CID 151845750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).