2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol

C62H67BrN6O6 — CID 160631612

IUPAC2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol
SMILESCOc1ccccc1C1CCCC(=O)C1.COc1ccccc1C1CCCc2nc3ccc(-c4cnc(C(C)(C)O)nc4)cn3c21.COc1ccccc1C1CCCc2nc3ccc(Br)cn3c21.O=C1C=CCCC1
InChIInChI=1S/C25H26N4O2.C18H17BrN2O.C13H16O2.C6H8O/c1-25(2,30)24-26-13-17(14-27-24)16-11-12-22-28-20-9-6-8-19(23(20)29(22)15-16)18-7-4-5-10-21(18)31-3;1-22-16-8-3-2-5-13(16)14-6-4-7-15-18(14)21-11-12(19)9-10-17(21)20-15;1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10;7-6-4-2-1-3-5-6/h4-5,7,10-15,19,30H,6,8-9H2,1-3H3;2-3,5,8-11,14H,4,6-7H2,1H3;2-3,7-8,10H,4-6,9H2,1H3;2,4H,1,3,5H2
InChIKeyRHZLNBJVBBUKIC-UHFFFAOYSA-N
MW1072.16 g/mol
LogP13.29
Rot. Bonds8

About 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol

2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 160631612) has the molecular formula C62H67BrN6O6 and a molecular weight of 1072.16 g/mol. Its IUPAC name is 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID160631612
Molecular FormulaC62H67BrN6O6
Molecular Weight1072.16 g/mol
Exact Mass1070.43
IUPAC Name2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol
SMILESCOc1ccccc1C1CCCC(=O)C1.COc1ccccc1C1CCCc2nc3ccc(-c4cnc(C(C)(C)O)nc4)cn3c21.COc1ccccc1C1CCCc2nc3ccc(Br)cn3c21.O=C1C=CCCC1
InChIInChI=1S/C25H26N4O2.C18H17BrN2O.C13H16O2.C6H8O/c1-25(2,30)24-26-13-17(14-27-24)16-11-12-22-28-20-9-6-8-19(23(20)29(22)15-16)18-7-4-5-10-21(18)31-3;1-22-16-8-3-2-5-13(16)14-6-4-7-15-18(14)21-11-12(19)9-10-17(21)20-15;1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10;7-6-4-2-1-3-5-6/h4-5,7,10-15,19,30H,6,8-9H2,1-3H3;2-3,5,8-11,14H,4,6-7H2,1H3;2-3,7-8,10H,4-6,9H2,1H3;2,4H,1,3,5H2
InChIKeyRHZLNBJVBBUKIC-UHFFFAOYSA-N
XLogP13.29
TPSA142.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.16
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol (CID 160631612) is 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol is COc1ccccc1C1CCCC(=O)C1.COc1ccccc1C1CCCc2nc3ccc(-c4cnc(C(C)(C)O)nc4)cn3c21.COc1ccccc1C1CCCc2nc3ccc(Br)cn3c21.O=C1C=CCCC1.
What is the InChIKey of 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is RHZLNBJVBBUKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C18H17BrN2O.C13H16O2.C6H8O/c1-25(2,30)24-26-13-17(14-27-24)16-11-12-22-28-20-9-6-8-19(23(20)29(22)15-16)18-7-4-5-10-21(18)31-3;1-22-16-8-3-2-5-13(16)14-6-4-7-15-18(14)21-11-12(19)9-10-17(21)20-15;1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10;7-6-4-2-1-3-5-6/h4-5,7,10-15,19,30H,6,8-9H2,1-3H3;2-3,5,8-11,14H,4,6-7H2,1H3;2-3,7-8,10H,4-6,9H2,1H3;2,4H,1,3,5H2.
What are the key properties of 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol?
2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 1072.16 g/mol, XLogP of 13.29, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;cyclohex-2-en-1-one;3-(2-methoxyphenyl)cyclohexan-1-one;2-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 160631612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).