(E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C33H38Cl2FN7O — CID 166803666

About (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 166803666) has the molecular formula C33H38Cl2FN7O and a molecular weight of 638.62 g/mol. Its IUPAC name is (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 166803666
• Molecular Formula: C33H38Cl2FN7O
• Molecular Weight: 638.62 g/mol
• Exact Mass: 637.25
• IUPAC Name: (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: Cc1cccc(-c2c(Cl)cc3c(nc(N4CC(N(C)C)C4)c4cnn(C5CCN(C(=O)/C=C/CN(C)C)CC5)c43)c2F)c1Cl
• InChI: InChI=1S/C33H38Cl2FN7O/c1-20-8-6-9-23(29(20)35)28-26(34)16-24-31(30(28)36)38-33(42-18-22(19-42)40(4)5)25-17-37-43(32(24)25)21-11-14-41(15-12-21)27(44)10-7-13-39(2)3/h6-10,16-17,21-22H,11-15,18-19H2,1-5H3/b10-7+
• InChIKey: DMWZHRFJSITXGD-JXMROGBWSA-N
• XLogP: 6.04
• TPSA: 60.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
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)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 166803666) is (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is Cc1cccc(-c2c(Cl)cc3c(nc(N4CC(N(C)C)C4)c4cnn(C5CCN(C(=O)/C=C/CN(C)C)CC5)c43)c2F)c1Cl.

What is the InChIKey of (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is DMWZHRFJSITXGD-JXMROGBWSA-N. The full InChI is InChI=1S/C33H38Cl2FN7O/c1-20-8-6-9-23(29(20)35)28-26(34)16-24-31(30(28)36)38-33(42-18-22(19-42)40(4)5)25-17-37-43(32(24)25)21-11-14-41(15-12-21)27(44)10-7-13-39(2)3/h6-10,16-17,21-22H,11-15,18-19H2,1-5H3/b10-7+.

What are the key properties of (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 638.62 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 166803666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).