3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride

C29H31Cl2N5O2 — CID 87206262

About 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride

3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride (PubChem CID 87206262) has the molecular formula C29H31Cl2N5O2 and a molecular weight of 552.51 g/mol. Its IUPAC name is 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride
• PubChem CID: 87206262
• Molecular Formula: C29H31Cl2N5O2
• Molecular Weight: 552.51 g/mol
• Exact Mass: 551.19
• IUPAC Name: 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride
• SMILES: Cl.Cl.O=c1oc2ccccc2cc1CCN1CCC(Nc2nc3ccccc3n2Cc2ccccn2)CC1
• InChI: InChI=1S/C29H29N5O2.2ClH/c35-28-22(19-21-7-1-4-11-27(21)36-28)12-16-33-17-13-23(14-18-33)31-29-32-25-9-2-3-10-26(25)34(29)20-24-8-5-6-15-30-24;;/h1-11,15,19,23H,12-14,16-18,20H2,(H,31,32);2*1H
• InChIKey: YNEXIBJKMDVDDN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride?

The IUPAC name of 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride (CID 87206262) is 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride.

What is the SMILES notation for 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride?

The canonical SMILES for 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride is Cl.Cl.O=c1oc2ccccc2cc1CCN1CCC(Nc2nc3ccccc3n2Cc2ccccn2)CC1.

What is the InChIKey of 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride?

The InChIKey is YNEXIBJKMDVDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2.2ClH/c35-28-22(19-21-7-1-4-11-27(21)36-28)12-16-33-17-13-23(14-18-33)31-29-32-25-9-2-3-10-26(25)34(29)20-24-8-5-6-15-30-24;;/h1-11,15,19,23H,12-14,16-18,20H2,(H,31,32);2*1H.

What are the key properties of 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride?

3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride has a molecular weight of 552.51 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride is sourced from PubChem (CID 87206262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).