(3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid

C29H30ClN3O5 — CID 173483881

About (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 173483881) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 173483881
• Molecular Formula: C29H30ClN3O5
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.19
• IUPAC Name: (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid
• SMILES: Cc1ccc(COc2ccc(Oc3c(C)cc(C=CC(=O)N4CCN(C(=O)O)C[C@@H]4C)cc3Cl)nc2)cc1
• InChI: InChI=1S/C29H30ClN3O5/c1-19-4-6-22(7-5-19)18-37-24-9-10-26(31-16-24)38-28-20(2)14-23(15-25(28)30)8-11-27(34)33-13-12-32(29(35)36)17-21(33)3/h4-11,14-16,21H,12-13,17-18H2,1-3H3,(H,35,36)/t21-/m0/s1
• InChIKey: FKGQRXHNMWUNCI-NRFANRHFSA-N
• XLogP: 5.95
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid (CID 173483881) is (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid is Cc1ccc(COc2ccc(Oc3c(C)cc(C=CC(=O)N4CCN(C(=O)O)C[C@@H]4C)cc3Cl)nc2)cc1.

What is the InChIKey of (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is FKGQRXHNMWUNCI-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30ClN3O5/c1-19-4-6-22(7-5-19)18-37-24-9-10-26(31-16-24)38-28-20(2)14-23(15-25(28)30)8-11-27(34)33-13-12-32(29(35)36)17-21(33)3/h4-11,14-16,21H,12-13,17-18H2,1-3H3,(H,35,36)/t21-/m0/s1.

What are the key properties of (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid?

(3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 536.03 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 173483881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).