4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide

C31H36N6O3 — CID 163907677

About 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide

4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide (PubChem CID 163907677) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide.

Molecular Properties

• Compound Name: 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide
• PubChem CID: 163907677
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide
• SMILES: Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)C3=CC(Oc4ccc(C(N)=O)cc4)=CCC3C)c2)cn1
• InChI: InChI=1S/C31H36N6O3/c1-20-5-8-28(40-27-9-6-23(7-10-27)30(33)38)15-29(20)31(39)35-25-12-22(17-36-11-3-4-24(32)18-36)13-26(14-25)37-16-21(2)34-19-37/h6-10,12-16,19-20,24H,3-5,11,17-18,32H2,1-2H3,(H2,33,38)(H,35,39)/t20?,24-/m0/s1
• InChIKey: QPKFIAFRDFZGRM-JWIMYKKASA-N
• XLogP: 4.07
• TPSA: 128.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide?

The IUPAC name of 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide (CID 163907677) is 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide.

What is the SMILES notation for 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide?

The canonical SMILES for 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide is Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)C3=CC(Oc4ccc(C(N)=O)cc4)=CCC3C)c2)cn1.

What is the InChIKey of 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide?

The InChIKey is QPKFIAFRDFZGRM-JWIMYKKASA-N. The full InChI is InChI=1S/C31H36N6O3/c1-20-5-8-28(40-27-9-6-23(7-10-27)30(33)38)15-29(20)31(39)35-25-12-22(17-36-11-3-4-24(32)18-36)13-26(14-25)37-16-21(2)34-19-37/h6-10,12-16,19-20,24H,3-5,11,17-18,32H2,1-2H3,(H2,33,38)(H,35,39)/t20?,24-/m0/s1.

What are the key properties of 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide?

4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide has a molecular weight of 540.67 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide is sourced from PubChem (CID 163907677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).