2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid

C29H34N4O3 — CID 23766584

IUPAC2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccn2c(NC3CCCCC3)c(C3CC=CCC3)nc2c1
InChIInChI=1S/C29H34N4O3/c34-28(31-24(29(35)36)18-20-10-4-1-5-11-20)22-16-17-33-25(19-22)32-26(21-12-6-2-7-13-21)27(33)30-23-14-8-3-9-15-23/h1-2,4-6,10-11,16-17,19,21,23-24,30H,3,7-9,12-15,18H2,(H,31,34)(H,35,36)
InChIKeyWOMITKQIBYJFKC-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.33
Rot. Bonds8

About 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid

2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 23766584) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID23766584
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccn2c(NC3CCCCC3)c(C3CC=CCC3)nc2c1
InChIInChI=1S/C29H34N4O3/c34-28(31-24(29(35)36)18-20-10-4-1-5-11-20)22-16-17-33-25(19-22)32-26(21-12-6-2-7-13-21)27(33)30-23-14-8-3-9-15-23/h1-2,4-6,10-11,16-17,19,21,23-24,30H,3,7-9,12-15,18H2,(H,31,34)(H,35,36)
InChIKeyWOMITKQIBYJFKC-UHFFFAOYSA-N
XLogP5.33
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid (CID 23766584) is 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccn2c(NC3CCCCC3)c(C3CC=CCC3)nc2c1.
What is the InChIKey of 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is WOMITKQIBYJFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c34-28(31-24(29(35)36)18-20-10-4-1-5-11-20)22-16-17-33-25(19-22)32-26(21-12-6-2-7-13-21)27(33)30-23-14-8-3-9-15-23/h1-2,4-6,10-11,16-17,19,21,23-24,30H,3,7-9,12-15,18H2,(H,31,34)(H,35,36).
What are the key properties of 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?
2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 486.62 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23766584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).