methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate

C32H36ClN3O3 — CID 170057724

About methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate

methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate (PubChem CID 170057724) has the molecular formula C32H36ClN3O3 and a molecular weight of 546.11 g/mol. Its IUPAC name is methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate
• PubChem CID: 170057724
• Molecular Formula: C32H36ClN3O3
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.24
• IUPAC Name: methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate
• SMILES: C=C(C1CCCCC1)N(c1cncc(/C=C/C(=O)OC)c1)C(O)c1ccc(-c2ccc(N(C)C)cc2)cc1Cl
• InChI: InChI=1S/C32H36ClN3O3/c1-22(24-8-6-5-7-9-24)36(28-18-23(20-34-21-28)10-17-31(37)39-4)32(38)29-16-13-26(19-30(29)33)25-11-14-27(15-12-25)35(2)3/h10-21,24,32,38H,1,5-9H2,2-4H3/b17-10+
• InChIKey: SZIJAGKRBCKCNY-LICLKQGHSA-N
• XLogP: 7.25
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate (CID 170057724) is methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate is C=C(C1CCCCC1)N(c1cncc(/C=C/C(=O)OC)c1)C(O)c1ccc(-c2ccc(N(C)C)cc2)cc1Cl.

What is the InChIKey of methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate?

The InChIKey is SZIJAGKRBCKCNY-LICLKQGHSA-N. The full InChI is InChI=1S/C32H36ClN3O3/c1-22(24-8-6-5-7-9-24)36(28-18-23(20-34-21-28)10-17-31(37)39-4)32(38)29-16-13-26(19-30(29)33)25-11-14-27(15-12-25)35(2)3/h10-21,24,32,38H,1,5-9H2,2-4H3/b17-10+.

What are the key properties of methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate?

methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 546.11 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 170057724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).