(E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C33H33Cl2N9O2 — CID 59559811

IUPAC(E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(CCCN3CCOCC3)nc2)c(Cl)[nH]1
InChIInChI=1S/C33H33Cl2N9O2/c34-26-10-12-29(44-22-37-41-42-44)24(20-26)9-13-30(45)38-28(19-23-5-2-1-3-6-23)33-39-31(32(35)40-33)25-8-11-27(36-21-25)7-4-14-43-15-17-46-18-16-43/h1-3,5-6,8-13,20-22,28H,4,7,14-19H2,(H,38,45)(H,39,40)/b13-9+/t28-/m0/s1
InChIKeyGZDBYQOFRSGNDW-BJFJQTCSSA-N
MW658.59 g/mol
LogP5.13
Rot. Bonds12

About (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59559811) has the molecular formula C33H33Cl2N9O2 and a molecular weight of 658.59 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID59559811
Molecular FormulaC33H33Cl2N9O2
Molecular Weight658.59 g/mol
Exact Mass657.21
IUPAC Name(E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(CCCN3CCOCC3)nc2)c(Cl)[nH]1
InChIInChI=1S/C33H33Cl2N9O2/c34-26-10-12-29(44-22-37-41-42-44)24(20-26)9-13-30(45)38-28(19-23-5-2-1-3-6-23)33-39-31(32(35)40-33)25-8-11-27(36-21-25)7-4-14-43-15-17-46-18-16-43/h1-3,5-6,8-13,20-22,28H,4,7,14-19H2,(H,38,45)(H,39,40)/b13-9+/t28-/m0/s1
InChIKeyGZDBYQOFRSGNDW-BJFJQTCSSA-N
XLogP5.13
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide 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)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 59559811) is (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(CCCN3CCOCC3)nc2)c(Cl)[nH]1.
What is the InChIKey of (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is GZDBYQOFRSGNDW-BJFJQTCSSA-N. The full InChI is InChI=1S/C33H33Cl2N9O2/c34-26-10-12-29(44-22-37-41-42-44)24(20-26)9-13-30(45)38-28(19-23-5-2-1-3-6-23)33-39-31(32(35)40-33)25-8-11-27(36-21-25)7-4-14-43-15-17-46-18-16-43/h1-3,5-6,8-13,20-22,28H,4,7,14-19H2,(H,38,45)(H,39,40)/b13-9+/t28-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 658.59 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[5-chloro-4-[6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59559811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).