bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane

C49H48N8O6 — CID 158093161

IUPACbis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane
SMILESC.O=C(c1ccc(Oc2nccnc2C2CCC(O)CC2)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2nccnc2C2CCC(O)CC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/2C24H22N4O3.CH4/c2*29-17-9-5-15(6-10-17)21-24(26-14-13-25-21)31-18-11-7-16(8-12-18)22(30)23-27-19-3-1-2-4-20(19)28-23;/h2*1-4,7-8,11-15,17,29H,5-6,9-10H2,(H,27,28);1H4
InChIKeyFOIRMDBZRZRFAM-UHFFFAOYSA-N
MW844.97 g/mol
LogP9.43
Rot. Bonds10

About bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane

bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane (PubChem CID 158093161) has the molecular formula C49H48N8O6 and a molecular weight of 844.97 g/mol. Its IUPAC name is bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane.

Molecular Properties

Compound Namebis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane
PubChem CID158093161
Molecular FormulaC49H48N8O6
Molecular Weight844.97 g/mol
Exact Mass844.37
IUPAC Namebis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane
SMILESC.O=C(c1ccc(Oc2nccnc2C2CCC(O)CC2)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2nccnc2C2CCC(O)CC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/2C24H22N4O3.CH4/c2*29-17-9-5-15(6-10-17)21-24(26-14-13-25-21)31-18-11-7-16(8-12-18)22(30)23-27-19-3-1-2-4-20(19)28-23;/h2*1-4,7-8,11-15,17,29H,5-6,9-10H2,(H,27,28);1H4
InChIKeyFOIRMDBZRZRFAM-UHFFFAOYSA-N
XLogP9.43
TPSA201.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 59.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

Amg 579
CID 59351313
1h-Benzimidazol-2-Yl(4-{[3-(Tetrahydro-2h-Pyran-4-Yl)pyridin-2-Yl]oxy}phenyl)methanone
CID 59326858
1h-Benzimidazol-2-Yl(4-{[3-(Morpholin-4-Yl)pyrazin-2-Yl]oxy}phenyl)methanone
CID 46207938
4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
CID 59326873
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326903
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
(1H-benzo[d]imidazol-2-yl)(4-(3-(tetrahydro-2H-pyran-4-yl)pyrazin-2-yloxy)phenyl)methanone
CID 59351198
(1H-benzo[d]imidazol-2-yl)(4-(3-(2-(trifluoromethyl)pyridin-4-yl)pyrazin-2-yloxy)phenyl)methanone
CID 46207696
1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 46207939
1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 46208071
1H-benzimidazol-2-yl-[4-[3-(4-hydroxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208072
1H-benzimidazol-2-yl-[4-[3-(4-methoxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208073

Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane?
The IUPAC name of bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane (CID 158093161) is bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane.
What is the SMILES notation for bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane?
The canonical SMILES for bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane is C.O=C(c1ccc(Oc2nccnc2C2CCC(O)CC2)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2nccnc2C2CCC(O)CC2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane?
The InChIKey is FOIRMDBZRZRFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N4O3.CH4/c2*29-17-9-5-15(6-10-17)21-24(26-14-13-25-21)31-18-11-7-16(8-12-18)22(30)23-27-19-3-1-2-4-20(19)28-23;/h2*1-4,7-8,11-15,17,29H,5-6,9-10H2,(H,27,28);1H4.
What are the key properties of bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane?
bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane has a molecular weight of 844.97 g/mol, XLogP of 9.43, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);methane is sourced from PubChem (CID 158093161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).