2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole

C30H30N6O — CID 77194626

IUPAC2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole
SMILESc1cc2c(cc1-c1cnc(C3CCCN3)[nH]1)CCc1c-2oc2ccc(-c3cnc(C4CCCN4)[nH]3)cc12
InChIInChI=1S/C30H30N6O/c1-3-23(31-11-1)29-33-15-25(35-29)18-6-8-20-17(13-18)5-9-21-22-14-19(7-10-27(22)37-28(20)21)26-16-34-30(36-26)24-4-2-12-32-24/h6-8,10,13-16,23-24,31-32H,1-5,9,11-12H2,(H,33,35)(H,34,36)
InChIKeyRMEBATMXNLITDW-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.83
Rot. Bonds4

About 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole

2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole (PubChem CID 77194626) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole
PubChem CID77194626
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole
SMILESc1cc2c(cc1-c1cnc(C3CCCN3)[nH]1)CCc1c-2oc2ccc(-c3cnc(C4CCCN4)[nH]3)cc12
InChIInChI=1S/C30H30N6O/c1-3-23(31-11-1)29-33-15-25(35-29)18-6-8-20-17(13-18)5-9-21-22-14-19(7-10-27(22)37-28(20)21)26-16-34-30(36-26)24-4-2-12-32-24/h6-8,10,13-16,23-24,31-32H,1-5,9,11-12H2,(H,33,35)(H,34,36)
InChIKeyRMEBATMXNLITDW-UHFFFAOYSA-N
XLogP5.83
TPSA94.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46932230
methyl N-[(1S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49779868
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-[(1S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-methyl-9-oxo-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 89892475
3,9-bis[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[a]xanthen-12-one
CID 132019809
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 132058756
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138606297
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-[(1S)-1-[(2S)-2-[5-[8-[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 118724235
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127025039
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127051397
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127051398

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole?
The IUPAC name of 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole (CID 77194626) is 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole.
What is the SMILES notation for 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole?
The canonical SMILES for 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole is c1cc2c(cc1-c1cnc(C3CCCN3)[nH]1)CCc1c-2oc2ccc(-c3cnc(C4CCCN4)[nH]3)cc12.
What is the InChIKey of 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole?
The InChIKey is RMEBATMXNLITDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O/c1-3-23(31-11-1)29-33-15-25(35-29)18-6-8-20-17(13-18)5-9-21-22-14-19(7-10-27(22)37-28(20)21)26-16-34-30(36-26)24-4-2-12-32-24/h6-8,10,13-16,23-24,31-32H,1-5,9,11-12H2,(H,33,35)(H,34,36).
What are the key properties of 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole?
2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole has a molecular weight of 490.61 g/mol, XLogP of 5.83, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole is sourced from PubChem (CID 77194626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).