(E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide

C29H29ClN6O2 — CID 139939927

About (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide (PubChem CID 139939927) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide
• PubChem CID: 139939927
• Molecular Formula: C29H29ClN6O2
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.20
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide
• SMILES: Cn1c(-c2ccc(N3CCOCC3)nc2)cnc1[C@H](Cc1ccccn1)NC(=O)/C=C/c1ccc(Cl)cc1
• InChI: InChI=1S/C29H29ClN6O2/c1-35-26(22-8-11-27(32-19-22)36-14-16-38-17-15-36)20-33-29(35)25(18-24-4-2-3-13-31-24)34-28(37)12-7-21-5-9-23(30)10-6-21/h2-13,19-20,25H,14-18H2,1H3,(H,34,37)/b12-7+/t25-/m0/s1
• InChIKey: CWMUUNKVKMXOPH-FRHHVXPKSA-N
• XLogP: 4.48
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide (CID 139939927) is (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide is Cn1c(-c2ccc(N3CCOCC3)nc2)cnc1[C@H](Cc1ccccn1)NC(=O)/C=C/c1ccc(Cl)cc1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide?

The InChIKey is CWMUUNKVKMXOPH-FRHHVXPKSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-35-26(22-8-11-27(32-19-22)36-14-16-38-17-15-36)20-33-29(35)25(18-24-4-2-3-13-31-24)34-28(37)12-7-21-5-9-23(30)10-6-21/h2-13,19-20,25H,14-18H2,1H3,(H,34,37)/b12-7+/t25-/m0/s1.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide has a molecular weight of 529.04 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[(1S)-1-[1-methyl-5-(6-morpholin-4-yl-3-pyridinyl)imidazol-2-yl]-2-pyridin-2-ylethyl]prop-2-enamide is sourced from PubChem (CID 139939927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).