3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one

C25H29N5O2 — CID 145169485

IUPAC3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one
SMILESC=C/C(=C\C(=C/C)c1c[nH]c(=O)c(-c2nc3ccc(N4CCC(N)CC4)cc3[nH]2)c1)CO
InChIInChI=1S/C25H29N5O2/c1-3-16(15-31)11-17(4-2)18-12-21(25(32)27-14-18)24-28-22-6-5-20(13-23(22)29-24)30-9-7-19(26)8-10-30/h3-6,11-14,19,31H,1,7-10,15,26H2,2H3,(H,27,32)(H,28,29)/b16-11+,17-4+
InChIKeyIFAGOMMFUMTMQT-ZNCITIDZSA-N
MW431.54 g/mol
LogP3.35
Rot. Bonds6

About 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one

3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one (PubChem CID 145169485) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one
PubChem CID145169485
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one
SMILESC=C/C(=C\C(=C/C)c1c[nH]c(=O)c(-c2nc3ccc(N4CCC(N)CC4)cc3[nH]2)c1)CO
InChIInChI=1S/C25H29N5O2/c1-3-16(15-31)11-17(4-2)18-12-21(25(32)27-14-18)24-28-22-6-5-20(13-23(22)29-24)30-9-7-19(26)8-10-30/h3-6,11-14,19,31H,1,7-10,15,26H2,2H3,(H,27,32)(H,28,29)/b16-11+,17-4+
InChIKeyIFAGOMMFUMTMQT-ZNCITIDZSA-N
XLogP3.35
TPSA111.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one (CID 145169485) is 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one is C=C/C(=C\C(=C/C)c1c[nH]c(=O)c(-c2nc3ccc(N4CCC(N)CC4)cc3[nH]2)c1)CO.
What is the InChIKey of 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one?
The InChIKey is IFAGOMMFUMTMQT-ZNCITIDZSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-3-16(15-31)11-17(4-2)18-12-21(25(32)27-14-18)24-28-22-6-5-20(13-23(22)29-24)30-9-7-19(26)8-10-30/h3-6,11-14,19,31H,1,7-10,15,26H2,2H3,(H,27,32)(H,28,29)/b16-11+,17-4+.
What are the key properties of 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one?
3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one has a molecular weight of 431.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 145169485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).