2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide

C36H42N6O4 — CID 177002991

About 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide

2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide (PubChem CID 177002991) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide
• PubChem CID: 177002991
• Molecular Formula: C36H42N6O4
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.33
• IUPAC Name: 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide
• SMILES: [H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)c1ccc(C2CCN(C3CN(c4ccc(OC(CCC=O)C(=O)NC)cc4)C3)CC2)cc1
• InChI: InChI=1S/C36H42N6O4/c1-40-36(45)34(7-4-20-43)46-29-14-12-27(13-15-29)42-22-28(23-42)41-18-16-25(17-19-41)24-8-10-26(11-9-24)31(35(38)39)21-32(37)30-5-2-3-6-33(30)44/h2-3,5-6,8-15,20-21,25,28,34,37,44H,4,7,16-19,22-23H2,1H3,(H3,38,39)(H,40,45)/b31-21-,37-32-
• InChIKey: VYRVTEZMWURYEO-MSWVJDCZSA-N
• XLogP: 4.32
• TPSA: 155.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide (CID 177002991) is 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide is [H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)c1ccc(C2CCN(C3CN(c4ccc(OC(CCC=O)C(=O)NC)cc4)C3)CC2)cc1.

What is the InChIKey of 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide?

The InChIKey is VYRVTEZMWURYEO-MSWVJDCZSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-40-36(45)34(7-4-20-43)46-29-14-12-27(13-15-29)42-22-28(23-42)41-18-16-25(17-19-41)24-8-10-26(11-9-24)31(35(38)39)21-32(37)30-5-2-3-6-33(30)44/h2-3,5-6,8-15,20-21,25,28,34,37,44H,4,7,16-19,22-23H2,1H3,(H3,38,39)(H,40,45)/b31-21-,37-32-.

What are the key properties of 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide?

2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide has a molecular weight of 622.77 g/mol, XLogP of 4.32, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177002991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).