N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide

C28H29BrN4O4 — CID 148526924

About N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide (PubChem CID 148526924) has the molecular formula C28H29BrN4O4 and a molecular weight of 565.47 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide
• PubChem CID: 148526924
• Molecular Formula: C28H29BrN4O4
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.14
• IUPAC Name: N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide
• SMILES: N#Cc1ccc2oc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc(=O)c2c1
• InChI: InChI=1S/C28H29BrN4O4/c29-23-14-19(2-4-26(23)36-21-5-9-31-10-6-21)17-33-11-7-20(8-12-33)32-28(35)27-15-24(34)22-13-18(16-30)1-3-25(22)37-27/h1-4,13-15,20-21,31H,5-12,17H2,(H,32,35)
• InChIKey: MPNGNTLBYFPRQC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 107.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide?

The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide (CID 148526924) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide is N#Cc1ccc2oc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc(=O)c2c1.

What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide?

The InChIKey is MPNGNTLBYFPRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O4/c29-23-14-19(2-4-26(23)36-21-5-9-31-10-6-21)17-33-11-7-20(8-12-33)32-28(35)27-15-24(34)22-13-18(16-30)1-3-25(22)37-27/h1-4,13-15,20-21,31H,5-12,17H2,(H,32,35).

What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide?

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide has a molecular weight of 565.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide is sourced from PubChem (CID 148526924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).