[1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine

C28H33N5O2 — CID 118057725

IUPAC[1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine
SMILESCOc1cc(OC)cc(-c2cncc(-c3nc4c(C)cc(C)cc4[nH]3)c2N2CCC(CN)CC2)c1
InChIInChI=1S/C28H33N5O2/c1-17-9-18(2)26-25(10-17)31-28(32-26)24-16-30-15-23(20-11-21(34-3)13-22(12-20)35-4)27(24)33-7-5-19(14-29)6-8-33/h9-13,15-16,19H,5-8,14,29H2,1-4H3,(H,31,32)
InChIKeyQEEHQIUMAQSPMJ-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.10
Rot. Bonds6

About [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine

[1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine (PubChem CID 118057725) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine
PubChem CID118057725
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name[1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine
SMILESCOc1cc(OC)cc(-c2cncc(-c3nc4c(C)cc(C)cc4[nH]3)c2N2CCC(CN)CC2)c1
InChIInChI=1S/C28H33N5O2/c1-17-9-18(2)26-25(10-17)31-28(32-26)24-16-30-15-23(20-11-21(34-3)13-22(12-20)35-4)27(24)33-7-5-19(14-29)6-8-33/h9-13,15-16,19H,5-8,14,29H2,1-4H3,(H,31,32)
InChIKeyQEEHQIUMAQSPMJ-UHFFFAOYSA-N
XLogP5.10
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine (CID 118057725) is [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine is COc1cc(OC)cc(-c2cncc(-c3nc4c(C)cc(C)cc4[nH]3)c2N2CCC(CN)CC2)c1.
What is the InChIKey of [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine?
The InChIKey is QEEHQIUMAQSPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-17-9-18(2)26-25(10-17)31-28(32-26)24-16-30-15-23(20-11-21(34-3)13-22(12-20)35-4)27(24)33-7-5-19(14-29)6-8-33/h9-13,15-16,19H,5-8,14,29H2,1-4H3,(H,31,32).
What are the key properties of [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine?
[1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine has a molecular weight of 471.61 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 118057725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).