N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide

C31H43N5O4 — CID 56592852

About N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide

N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide (PubChem CID 56592852) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide
• PubChem CID: 56592852
• Molecular Formula: C31H43N5O4
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.33
• IUPAC Name: N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide
• SMILES: CC(C)(O)CC(=O)Nc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4OCC5)CC3)CC2)cc1
• InChI: InChI=1S/C31H43N5O4/c1-31(2,39)21-27(37)33-25-9-5-24(6-10-25)30(38)34-26-7-3-22(4-8-26)12-15-35-16-18-36(19-17-35)29-28-23(11-14-32-29)13-20-40-28/h5-6,9-11,14,22,26,39H,3-4,7-8,12-13,15-21H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: BVZSNEGWKZBBEG-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide?

The IUPAC name of N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide (CID 56592852) is N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide.

What is the SMILES notation for N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide?

The canonical SMILES for N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide is CC(C)(O)CC(=O)Nc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4OCC5)CC3)CC2)cc1.

What is the InChIKey of N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide?

The InChIKey is BVZSNEGWKZBBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-31(2,39)21-27(37)33-25-9-5-24(6-10-25)30(38)34-26-7-3-22(4-8-26)12-15-35-16-18-36(19-17-35)29-28-23(11-14-32-29)13-20-40-28/h5-6,9-11,14,22,26,39H,3-4,7-8,12-13,15-21H2,1-2H3,(H,33,37)(H,34,38).

What are the key properties of N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide?

N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide has a molecular weight of 549.72 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-[(3-hydroxy-3-methylbutanoyl)amino]benzamide is sourced from PubChem (CID 56592852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).