(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one

C33H34ClN5O5 — CID 152987346

About (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one

(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one (PubChem CID 152987346) has the molecular formula C33H34ClN5O5 and a molecular weight of 616.12 g/mol. Its IUPAC name is (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one
• PubChem CID: 152987346
• Molecular Formula: C33H34ClN5O5
• Molecular Weight: 616.12 g/mol
• Exact Mass: 615.22
• IUPAC Name: (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one
• SMILES: CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
• InChI: InChI=1S/C33H34ClN5O5/c1-2-41-30-17-28-26(15-22(30)14-25(40)7-5-11-39-18-31-32(19-39)43-13-12-42-31)33(37-21-36-28)38-23-8-9-29(27(34)16-23)44-20-24-6-3-4-10-35-24/h3-10,15-17,21,31-32H,2,11-14,18-20H2,1H3,(H,36,37,38)/b7-5+/t31-,32+
• InChIKey: UVOOOSUJKREGKB-MFZNJMQNSA-N
• XLogP: 5.17
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.12
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one?

The IUPAC name of (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one (CID 152987346) is (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one.

What is the SMILES notation for (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one?

The canonical SMILES for (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one is CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1.

What is the InChIKey of (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one?

The InChIKey is UVOOOSUJKREGKB-MFZNJMQNSA-N. The full InChI is InChI=1S/C33H34ClN5O5/c1-2-41-30-17-28-26(15-22(30)14-25(40)7-5-11-39-18-31-32(19-39)43-13-12-42-31)33(37-21-36-28)38-23-8-9-29(27(34)16-23)44-20-24-6-3-4-10-35-24/h3-10,15-17,21,31-32H,2,11-14,18-20H2,1H3,(H,36,37,38)/b7-5+/t31-,32+.

What are the key properties of (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one?

(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one has a molecular weight of 616.12 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 152987346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).