3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide

C40H50N8O3 — CID 123161968

About 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide

3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide (PubChem CID 123161968) has the molecular formula C40H50N8O3 and a molecular weight of 690.89 g/mol. Its IUPAC name is 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide
• PubChem CID: 123161968
• Molecular Formula: C40H50N8O3
• Molecular Weight: 690.89 g/mol
• Exact Mass: 690.40
• IUPAC Name: 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide
• SMILES: CCC(C)/C=C(\C=N\C)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccc(C(=O)NC5CCN(CCOC)CC5)cc4OC)nc2-3)cc1
• InChI: InChI=1S/C40H50N8O3/c1-7-26(2)22-31(24-41-3)27-8-10-28(11-9-27)38-36-34(46-47(38)4)15-13-30-25-42-40(45-37(30)36)44-33-14-12-29(23-35(33)51-6)39(49)43-32-16-18-48(19-17-32)20-21-50-5/h8-12,14,22-26,32H,7,13,15-21H2,1-6H3,(H,43,49)(H,42,44,45)/b31-22+,41-24+
• InChIKey: IREZTTNANQCQCY-NYVRESPVSA-N
• XLogP: 6.37
• TPSA: 118.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.89
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide?

The IUPAC name of 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide (CID 123161968) is 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide.

What is the SMILES notation for 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide?

The canonical SMILES for 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide is CCC(C)/C=C(\C=N\C)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccc(C(=O)NC5CCN(CCOC)CC5)cc4OC)nc2-3)cc1.

What is the InChIKey of 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide?

The InChIKey is IREZTTNANQCQCY-NYVRESPVSA-N. The full InChI is InChI=1S/C40H50N8O3/c1-7-26(2)22-31(24-41-3)27-8-10-28(11-9-27)38-36-34(46-47(38)4)15-13-30-25-42-40(45-37(30)36)44-33-14-12-29(23-35(33)51-6)39(49)43-32-16-18-48(19-17-32)20-21-50-5/h8-12,14,22-26,32H,7,13,15-21H2,1-6H3,(H,43,49)(H,42,44,45)/b31-22+,41-24+.

What are the key properties of 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide?

3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide has a molecular weight of 690.89 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-methyliminohex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide is sourced from PubChem (CID 123161968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).