3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C43H38N6O5 — CID 123641477

IUPAC3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)oc2cc(-c4ccc5nc(C6C7CCC(C7)N6C(=O)O)[nH]c5c4)ccc23)[nH]1
InChIInChI=1S/C43H38N6O5/c50-41(51)49-29-10-6-28(16-29)38(49)40-45-32-13-9-25(17-33(32)46-40)26-7-11-30-31-12-8-27(19-37(31)54-36(30)18-26)34-21-44-39(47-34)35-20-43(14-15-43)23-48(35)42(52)53-22-24-4-2-1-3-5-24/h1-5,7-9,11-13,17-19,21,28-29,35,38H,6,10,14-16,20,22-23H2,(H,44,47)(H,45,46)(H,50,51)
InChIKeyGJJALMUAYYWQQI-UHFFFAOYSA-N
MW718.81 g/mol
LogP9.59
Rot. Bonds6

About 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 123641477) has the molecular formula C43H38N6O5 and a molecular weight of 718.81 g/mol. Its IUPAC name is 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID123641477
Molecular FormulaC43H38N6O5
Molecular Weight718.81 g/mol
Exact Mass718.29
IUPAC Name3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)oc2cc(-c4ccc5nc(C6C7CCC(C7)N6C(=O)O)[nH]c5c4)ccc23)[nH]1
InChIInChI=1S/C43H38N6O5/c50-41(51)49-29-10-6-28(16-29)38(49)40-45-32-13-9-25(17-33(32)46-40)26-7-11-30-31-12-8-27(19-37(31)54-36(30)18-26)34-21-44-39(47-34)35-20-43(14-15-43)23-48(35)42(52)53-22-24-4-2-1-3-5-24/h1-5,7-9,11-13,17-19,21,28-29,35,38H,6,10,14-16,20,22-23H2,(H,44,47)(H,45,46)(H,50,51)
InChIKeyGJJALMUAYYWQQI-UHFFFAOYSA-N
XLogP9.59
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 59610884
methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682380
methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682413
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682880
methyl {(2S)-1-[(2S,5 S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 86688381
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 118724234
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-spiro[2.5]octan-6-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127044860
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127049255
methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127049571
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-carbamoylphenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127050117
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155511428

Frequently Asked Questions

What is the IUPAC name of 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 123641477) is 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(OCc1ccccc1)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)oc2cc(-c4ccc5nc(C6C7CCC(C7)N6C(=O)O)[nH]c5c4)ccc23)[nH]1.
What is the InChIKey of 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GJJALMUAYYWQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6O5/c50-41(51)49-29-10-6-28(16-29)38(49)40-45-32-13-9-25(17-33(32)46-40)26-7-11-30-31-12-8-27(19-37(31)54-36(30)18-26)34-21-44-39(47-34)35-20-43(14-15-43)23-48(35)42(52)53-22-24-4-2-1-3-5-24/h1-5,7-9,11-13,17-19,21,28-29,35,38H,6,10,14-16,20,22-23H2,(H,44,47)(H,45,46)(H,50,51).
What are the key properties of 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 718.81 g/mol, XLogP of 9.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[7-[2-(5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 123641477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).