1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C38H41N5O — CID 129143887

IUPAC1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc[nH]c5c4)c4c3C3(CCCC3)CC4)cc2)[nH]1
InChIInChI=1S/C38H41N5O/c1-24(2)20-35(44)43-19-5-6-34(43)37-39-22-33(42-37)26-9-7-25(8-10-26)29-13-12-28(27-11-14-31-32(21-27)41-23-40-31)30-15-18-38(36(29)30)16-3-4-17-38/h7-14,21-24,34H,3-6,15-20H2,1-2H3,(H,39,42)(H,40,41)/t34-/m0/s1
InChIKeyMHLWSPDQUHBERJ-UMSFTDKQSA-N
MW583.78 g/mol
LogP8.75
Rot. Bonds6

About 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 129143887) has the molecular formula C38H41N5O and a molecular weight of 583.78 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID129143887
Molecular FormulaC38H41N5O
Molecular Weight583.78 g/mol
Exact Mass583.33
IUPAC Name1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc[nH]c5c4)c4c3C3(CCCC3)CC4)cc2)[nH]1
InChIInChI=1S/C38H41N5O/c1-24(2)20-35(44)43-19-5-6-34(43)37-39-22-33(42-37)26-9-7-25(8-10-26)29-13-12-28(27-11-14-31-32(21-27)41-23-40-31)30-15-18-38(36(29)30)16-3-4-17-38/h7-14,21-24,34H,3-6,15-20H2,1-2H3,(H,39,42)(H,40,41)/t34-/m0/s1
InChIKeyMHLWSPDQUHBERJ-UMSFTDKQSA-N
XLogP8.75
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 118319111
tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118319093
methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 129144321
methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 145019308
tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 129144317
methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 118319206
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 118314381
methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123150930
1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 174731623
1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 145150387
methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129144377
methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate
CID 137068933

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 129143887) is 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc[nH]c5c4)c4c3C3(CCCC3)CC4)cc2)[nH]1.
What is the InChIKey of 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is MHLWSPDQUHBERJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H41N5O/c1-24(2)20-35(44)43-19-5-6-34(43)37-39-22-33(42-37)26-9-7-25(8-10-26)29-13-12-28(27-11-14-31-32(21-27)41-23-40-31)30-15-18-38(36(29)30)16-3-4-17-38/h7-14,21-24,34H,3-6,15-20H2,1-2H3,(H,39,42)(H,40,41)/t34-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 583.78 g/mol, XLogP of 8.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[4-[7-(3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 129143887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).