(E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid

C30H33N3O3 — CID 118367744

IUPAC(E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(-c2ccc(CC3(N(C=O)c4cccc(/C=C/C(=O)O)c4)CCCCC3)nc2)cc1
InChIInChI=1S/C30H33N3O3/c1-32(2)27-14-11-24(12-15-27)25-10-13-26(31-21-25)20-30(17-4-3-5-18-30)33(22-34)28-8-6-7-23(19-28)9-16-29(35)36/h6-16,19,21-22H,3-5,17-18,20H2,1-2H3,(H,35,36)/b16-9+
InChIKeyUUKDGXDWAZOYAH-CXUHLZMHSA-N
MW483.61 g/mol
LogP5.82
Rot. Bonds9

About (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid (PubChem CID 118367744) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid
PubChem CID118367744
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name(E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(-c2ccc(CC3(N(C=O)c4cccc(/C=C/C(=O)O)c4)CCCCC3)nc2)cc1
InChIInChI=1S/C30H33N3O3/c1-32(2)27-14-11-24(12-15-27)25-10-13-26(31-21-25)20-30(17-4-3-5-18-30)33(22-34)28-8-6-7-23(19-28)9-16-29(35)36/h6-16,19,21-22H,3-5,17-18,20H2,1-2H3,(H,35,36)/b16-9+
InChIKeyUUKDGXDWAZOYAH-CXUHLZMHSA-N
XLogP5.82
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid (CID 118367744) is (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid is CN(C)c1ccc(-c2ccc(CC3(N(C=O)c4cccc(/C=C/C(=O)O)c4)CCCCC3)nc2)cc1.
What is the InChIKey of (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid?
The InChIKey is UUKDGXDWAZOYAH-CXUHLZMHSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-32(2)27-14-11-24(12-15-27)25-10-13-26(31-21-25)20-30(17-4-3-5-18-30)33(22-34)28-8-6-7-23(19-28)9-16-29(35)36/h6-16,19,21-22H,3-5,17-18,20H2,1-2H3,(H,35,36)/b16-9+.
What are the key properties of (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).