(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C29H29ClN4O3 — CID 134401624

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 134401624) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 134401624
• Molecular Formula: C29H29ClN4O3
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.19
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: C=C(c1cccc(-c2ccc(Cl)c3c2CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)c1)N1CCOCC1
• InChI: InChI=1S/C29H29ClN4O3/c1-19(34-11-13-36-14-12-34)21-3-2-4-22(15-21)24-7-8-26(30)29-25(24)16-23(37-29)18-33-28(35)10-6-20-5-9-27(31)32-17-20/h2-10,15,17,23H,1,11-14,16,18H2,(H2,31,32)(H,33,35)/b10-6+
• InChIKey: WVROUPKXXBBWEK-UXBLZVDNSA-N
• XLogP: 4.42
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 134401624) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is C=C(c1cccc(-c2ccc(Cl)c3c2CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)c1)N1CCOCC1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is WVROUPKXXBBWEK-UXBLZVDNSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-19(34-11-13-36-14-12-34)21-3-2-4-22(15-21)24-7-8-26(30)29-25(24)16-23(37-29)18-33-28(35)10-6-20-5-9-27(31)32-17-20/h2-10,15,17,23H,1,11-14,16,18H2,(H2,31,32)(H,33,35)/b10-6+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 517.03 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 134401624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).