1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one

C46H48N8O5 — CID 158794555

IUPAC1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one
SMILESO=C1CCC(c2ccc(C3CNC(=O)N3c3ccc4nc[nH]c4c3)cc2)CC1.O=C1NCC(c2ccc(C3CCC4(CC3)OCCO4)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H26N4O3.C22H22N4O2/c29-23-25-14-22(28(23)19-5-6-20-21(13-19)27-15-26-20)18-3-1-16(2-4-18)17-7-9-24(10-8-17)30-11-12-31-24;27-18-8-5-15(6-9-18)14-1-3-16(4-2-14)21-12-23-22(28)26(21)17-7-10-19-20(11-17)25-13-24-19/h1-6,13,15,17,22H,7-12,14H2,(H,25,29)(H,26,27);1-4,7,10-11,13,15,21H,5-6,8-9,12H2,(H,23,28)(H,24,25)
InChIKeyISRYLWZCBLNXKU-UHFFFAOYSA-N
MW792.94 g/mol
LogP8.30
Rot. Bonds6

About 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one

1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one (PubChem CID 158794555) has the molecular formula C46H48N8O5 and a molecular weight of 792.94 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one
PubChem CID158794555
Molecular FormulaC46H48N8O5
Molecular Weight792.94 g/mol
Exact Mass792.37
IUPAC Name1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one
SMILESO=C1CCC(c2ccc(C3CNC(=O)N3c3ccc4nc[nH]c4c3)cc2)CC1.O=C1NCC(c2ccc(C3CCC4(CC3)OCCO4)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H26N4O3.C22H22N4O2/c29-23-25-14-22(28(23)19-5-6-20-21(13-19)27-15-26-20)18-3-1-16(2-4-18)17-7-9-24(10-8-17)30-11-12-31-24;27-18-8-5-15(6-9-18)14-1-3-16(4-2-14)21-12-23-22(28)26(21)17-7-10-19-20(11-17)25-13-24-19/h1-6,13,15,17,22H,7-12,14H2,(H,25,29)(H,26,27);1-4,7,10-11,13,15,21H,5-6,8-9,12H2,(H,23,28)(H,24,25)
InChIKeyISRYLWZCBLNXKU-UHFFFAOYSA-N
XLogP8.30
TPSA157.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one with MolForge

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Related Compounds

3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229099
1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one
CID 158109210
bis(1-(3H-benzimidazol-5-yl)-5-[4-(4,4-difluorocyclohexyl)phenyl]imidazolidin-2-one);4-(4,4-difluorocyclohexyl)benzaldehyde;4-(4,4-difluorocyclohexyl)benzonitrile;4-(4-oxocyclohexyl)benzonitrile
CID 159460064
1-(3H-benzimidazol-5-yl)-5-[4-(4,4-difluorocyclohexyl)phenyl]imidazolidin-2-one;(5S)-1-(3H-benzimidazol-5-yl)-5-[4-(4,4-difluorocyclohexyl)phenyl]imidazolidin-2-one;4-(4,4-difluorocyclohexyl)benzaldehyde;4-(4,4-difluorocyclohexyl)benzonitrile;4-(4-oxocyclohexyl)benzonitrile
CID 159460065
1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one
CID 58229125
N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine
CID 58229127
acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;4-(4-oxocyclohexyl)benzonitrile;oxolane
CID 157978910
acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane
CID 158605045
3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane
CID 159052737
3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 161561512
3H-benzimidazol-5-amine;bis(N-(3H-benzimidazol-5-yl)-4-[4-(2-fluorophenyl)phenyl]butanamide);1-fluoro-2-phenylbenzene;4-[4-(2-fluorophenyl)phenyl]butanoic acid;4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoic acid;oxolane-2,5-dione
CID 165037805

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one (CID 158794555) is 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one is O=C1CCC(c2ccc(C3CNC(=O)N3c3ccc4nc[nH]c4c3)cc2)CC1.O=C1NCC(c2ccc(C3CCC4(CC3)OCCO4)cc2)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one?
The InChIKey is ISRYLWZCBLNXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.C22H22N4O2/c29-23-25-14-22(28(23)19-5-6-20-21(13-19)27-15-26-20)18-3-1-16(2-4-18)17-7-9-24(10-8-17)30-11-12-31-24;27-18-8-5-15(6-9-18)14-1-3-16(4-2-14)21-12-23-22(28)26(21)17-7-10-19-20(11-17)25-13-24-19/h1-6,13,15,17,22H,7-12,14H2,(H,25,29)(H,26,27);1-4,7,10-11,13,15,21H,5-6,8-9,12H2,(H,23,28)(H,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one?
1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one has a molecular weight of 792.94 g/mol, XLogP of 8.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 158794555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).