3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid

C30H33N3O3 — CID 126696212

IUPAC3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3ccnc(C=CC(=O)O)c3)cc2)cc1
InChIInChI=1S/C30H33N3O3/c1-32(2)27-15-12-24(13-16-27)23-10-8-22(9-11-23)21-33(30(36)25-6-4-3-5-7-25)28-18-19-31-26(20-28)14-17-29(34)35/h8-20,25H,3-7,21H2,1-2H3,(H,34,35)
InChIKeyHFLXNCHKIYORQT-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.03
Rot. Bonds8

About 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid

3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid (PubChem CID 126696212) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid
PubChem CID126696212
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3ccnc(C=CC(=O)O)c3)cc2)cc1
InChIInChI=1S/C30H33N3O3/c1-32(2)27-15-12-24(13-16-27)23-10-8-22(9-11-23)21-33(30(36)25-6-4-3-5-7-25)28-18-19-31-26(20-28)14-17-29(34)35/h8-20,25H,3-7,21H2,1-2H3,(H,34,35)
InChIKeyHFLXNCHKIYORQT-UHFFFAOYSA-N
XLogP6.03
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid (CID 126696212) is 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid is CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3ccnc(C=CC(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is HFLXNCHKIYORQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-32(2)27-15-12-24(13-16-27)23-10-8-22(9-11-23)21-33(30(36)25-6-4-3-5-7-25)28-18-19-31-26(20-28)14-17-29(34)35/h8-20,25H,3-7,21H2,1-2H3,(H,34,35).
What are the key properties of 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid?
3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 483.61 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 126696212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).