methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide

C44H48N8O5 — CID 144904623

IUPACmethyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc[nH]4)ccc2-3)[nH]1)C(C)C.O=C(NCc1cccnc1)C1CC2CCC1C2
InChIInChI=1S/C30H30N6O4.C14H18N2O/c1-16(2)26(35-30(39)40-3)29(38)36-10-4-5-25(36)28-32-14-24(34-28)18-7-9-20-19-8-6-17(23-13-31-15-33-23)11-21(19)27(37)22(20)12-18;17-14(13-7-10-3-4-12(13)6-10)16-9-11-2-1-5-15-8-11/h6-9,11-16,25-26H,4-5,10H2,1-3H3,(H,31,33)(H,32,34)(H,35,39);1-2,5,8,10,12-13H,3-4,6-7,9H2,(H,16,17)
InChIKeyVTZJJKQUSNPEIJ-UHFFFAOYSA-N
MW768.92 g/mol
LogP6.86
Rot. Bonds9

About methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide

methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 144904623) has the molecular formula C44H48N8O5 and a molecular weight of 768.92 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Namemethyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID144904623
Molecular FormulaC44H48N8O5
Molecular Weight768.92 g/mol
Exact Mass768.37
IUPAC Namemethyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc[nH]4)ccc2-3)[nH]1)C(C)C.O=C(NCc1cccnc1)C1CC2CCC1C2
InChIInChI=1S/C30H30N6O4.C14H18N2O/c1-16(2)26(35-30(39)40-3)29(38)36-10-4-5-25(36)28-32-14-24(34-28)18-7-9-20-19-8-6-17(23-13-31-15-33-23)11-21(19)27(37)22(20)12-18;17-14(13-7-10-3-4-12(13)6-10)16-9-11-2-1-5-15-8-11/h6-9,11-16,25-26H,4-5,10H2,1-3H3,(H,31,33)(H,32,34)(H,35,39);1-2,5,8,10,12-13H,3-4,6-7,9H2,(H,16,17)
InChIKeyVTZJJKQUSNPEIJ-UHFFFAOYSA-N
XLogP6.86
TPSA175.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 144904363
methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401172
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401169
methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 144904290
methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130397190
methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401411
N-(2-hydroxyethyl)bicyclo[2.2.1]heptane-2-carboxamide;methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 144904212
methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-methyl-N-pyridin-2-ylbicyclo[2.2.1]heptane-2-carboxamide
CID 144903754
methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620282
methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123601136
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67681412
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(benzylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130400902

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 144904623) is methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc[nH]4)ccc2-3)[nH]1)C(C)C.O=C(NCc1cccnc1)C1CC2CCC1C2.
What is the InChIKey of methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VTZJJKQUSNPEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4.C14H18N2O/c1-16(2)26(35-30(39)40-3)29(38)36-10-4-5-25(36)28-32-14-24(34-28)18-7-9-20-19-8-6-17(23-13-31-15-33-23)11-21(19)27(37)22(20)12-18;17-14(13-7-10-3-4-12(13)6-10)16-9-11-2-1-5-15-8-11/h6-9,11-16,25-26H,4-5,10H2,1-3H3,(H,31,33)(H,32,34)(H,35,39);1-2,5,8,10,12-13H,3-4,6-7,9H2,(H,16,17).
What are the key properties of methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 768.92 g/mol, XLogP of 6.86, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 144904623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).