methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H34N4O3 — CID 121297910

IUPACmethyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(C3CCCC3)cc2[nH]1)C(C)C
InChIInChI=1S/C25H34N4O3/c1-14(2)21(28-25(31)32-3)24(30)29-18-10-8-17(12-18)22(29)23-26-19-11-9-16(13-20(19)27-23)15-6-4-5-7-15/h9,11,13-15,17-18,21-22H,4-8,10,12H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyGXBZVFVLGHOFCC-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.65
Rot. Bonds5

About methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 121297910) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID121297910
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Namemethyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(C3CCCC3)cc2[nH]1)C(C)C
InChIInChI=1S/C25H34N4O3/c1-14(2)21(28-25(31)32-3)24(30)29-18-10-8-17(12-18)22(29)23-26-19-11-9-16(13-20(19)27-23)15-6-4-5-7-15/h9,11,13-15,17-18,21-22H,4-8,10,12H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyGXBZVFVLGHOFCC-UHFFFAOYSA-N
XLogP4.65
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67506544
methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611091
methyl N-[(2S)-1-[(2S,3S)-3-ethyl-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87431388
carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)
CID 162293907
methyl N-[1-[2-[5-[4-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620703
methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90053667
methyl N-[1-[3-[6-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86762794
methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90181315
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610896
methyl N-[1-[2-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66621097
methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610239
methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67505696

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 121297910) is methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(C3CCCC3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GXBZVFVLGHOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-14(2)21(28-25(31)32-3)24(30)29-18-10-8-17(12-18)22(29)23-26-19-11-9-16(13-20(19)27-23)15-6-4-5-7-15/h9,11,13-15,17-18,21-22H,4-8,10,12H2,1-3H3,(H,26,27)(H,28,31).
What are the key properties of methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-(6-cyclopentyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 121297910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).