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

C32H36ClN3O3 — CID 170057724

IUPACmethyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate
SMILESC=C(C1CCCCC1)N(c1cncc(/C=C/C(=O)OC)c1)C(O)c1ccc(-c2ccc(N(C)C)cc2)cc1Cl
InChIInChI=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+
InChIKeySZIJAGKRBCKCNY-LICLKQGHSA-N
MW546.11 g/mol
LogP7.25
Rot. Bonds9

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 Namemethyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate
PubChem CID170057724
Molecular FormulaC32H36ClN3O3
Molecular Weight546.11 g/mol
Exact Mass545.24
IUPAC Namemethyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate
SMILESC=C(C1CCCCC1)N(c1cncc(/C=C/C(=O)OC)c1)C(O)c1ccc(-c2ccc(N(C)C)cc2)cc1Cl
InChIInChI=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+
InChIKeySZIJAGKRBCKCNY-LICLKQGHSA-N
XLogP7.25
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).