1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol

C28H31N5O2 — CID 122622419

IUPAC1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol
SMILESCOc1ccccc1C1CCCc2nc3ccc(-c4cnc(N5CCCC(O)CC5)nc4)cn3c21
InChIInChI=1S/C28H31N5O2/c1-35-25-10-3-2-7-22(25)23-8-4-9-24-27(23)33-18-19(11-12-26(33)31-24)20-16-29-28(30-17-20)32-14-5-6-21(34)13-15-32/h2-3,7,10-12,16-18,21,23,34H,4-6,8-9,13-15H2,1H3
InChIKeyBIEOBYJAQXYBTA-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.62
Rot. Bonds4

About 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol

1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol (PubChem CID 122622419) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol.

Molecular Properties

Compound Name1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol
PubChem CID122622419
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol
SMILESCOc1ccccc1C1CCCc2nc3ccc(-c4cnc(N5CCCC(O)CC5)nc4)cn3c21
InChIInChI=1S/C28H31N5O2/c1-35-25-10-3-2-7-22(25)23-8-4-9-24-27(23)33-18-19(11-12-26(33)31-24)20-16-29-28(30-17-20)32-14-5-6-21(34)13-15-32/h2-3,7,10-12,16-18,21,23,34H,4-6,8-9,13-15H2,1H3
InChIKeyBIEOBYJAQXYBTA-UHFFFAOYSA-N
XLogP4.62
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol?
The IUPAC name of 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol (CID 122622419) is 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol.
What is the SMILES notation for 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol?
The canonical SMILES for 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol is COc1ccccc1C1CCCc2nc3ccc(-c4cnc(N5CCCC(O)CC5)nc4)cn3c21.
What is the InChIKey of 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol?
The InChIKey is BIEOBYJAQXYBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-35-25-10-3-2-7-22(25)23-8-4-9-24-27(23)33-18-19(11-12-26(33)31-24)20-16-29-28(30-17-20)32-14-5-6-21(34)13-15-32/h2-3,7,10-12,16-18,21,23,34H,4-6,8-9,13-15H2,1H3.
What are the key properties of 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol?
1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol has a molecular weight of 469.59 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol is sourced from PubChem (CID 122622419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).