(E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C28H29N5O — CID 10478979

IUPAC(E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)/C=C(\c2ccccc2)c2ccc(N)cc2)CC1
InChIInChI=1S/C28H29N5O/c1-20-31-26-18-30-14-11-27(26)33(20)19-21-12-15-32(16-13-21)28(34)17-25(22-5-3-2-4-6-22)23-7-9-24(29)10-8-23/h2-11,14,17-18,21H,12-13,15-16,19,29H2,1H3/b25-17+
InChIKeySHRZPPGBHUQHFN-KOEQRZSOSA-N
MW451.57 g/mol
LogP4.69
Rot. Bonds5

About (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 10478979) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID10478979
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name(E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)/C=C(\c2ccccc2)c2ccc(N)cc2)CC1
InChIInChI=1S/C28H29N5O/c1-20-31-26-18-30-14-11-27(26)33(20)19-21-12-15-32(16-13-21)28(34)17-25(22-5-3-2-4-6-22)23-7-9-24(29)10-8-23/h2-11,14,17-18,21H,12-13,15-16,19,29H2,1H3/b25-17+
InChIKeySHRZPPGBHUQHFN-KOEQRZSOSA-N
XLogP4.69
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 10478979) is (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is Cc1nc2cnccc2n1CC1CCN(C(=O)/C=C(\c2ccccc2)c2ccc(N)cc2)CC1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is SHRZPPGBHUQHFN-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H29N5O/c1-20-31-26-18-30-14-11-27(26)33(20)19-21-12-15-32(16-13-21)28(34)17-25(22-5-3-2-4-6-22)23-7-9-24(29)10-8-23/h2-11,14,17-18,21H,12-13,15-16,19,29H2,1H3/b25-17+.
What are the key properties of (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 451.57 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 10478979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).