[2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen

C31H40FN7O2 — CID 144727817

About [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen

[2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen (PubChem CID 144727817) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen
• PubChem CID: 144727817
• Molecular Formula: C31H40FN7O2
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.32
• IUPAC Name: [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen
• SMILES: CO/C(N)=C/C=C(\N)c1cc(C)c2ncnc(N3CCc4ccc(C(=O)N5CCC(NCCF)CC5)cc4C3)c2c1.[H][H]
• InChI: InChI=1S/C31H38FN7O2.H2/c1-20-15-23(27(33)5-6-28(34)41-2)17-26-29(20)36-19-37-30(26)39-12-7-21-3-4-22(16-24(21)18-39)31(40)38-13-8-25(9-14-38)35-11-10-32;/h3-6,15-17,19,25,35H,7-14,18,33-34H2,1-2H3;1H/b27-5-,28-6+
• InChIKey: XQQMBUVWWPMLFO-UEAWKYNTSA-N
• XLogP: 3.66
• TPSA: 122.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen?

The IUPAC name of [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen (CID 144727817) is [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen.

What is the SMILES notation for [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen?

The canonical SMILES for [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen is CO/C(N)=C/C=C(\N)c1cc(C)c2ncnc(N3CCc4ccc(C(=O)N5CCC(NCCF)CC5)cc4C3)c2c1.[H][H].

What is the InChIKey of [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen?

The InChIKey is XQQMBUVWWPMLFO-UEAWKYNTSA-N. The full InChI is InChI=1S/C31H38FN7O2.H2/c1-20-15-23(27(33)5-6-28(34)41-2)17-26-29(20)36-19-37-30(26)39-12-7-21-3-4-22(16-24(21)18-39)31(40)38-13-8-25(9-14-38)35-11-10-32;/h3-6,15-17,19,25,35H,7-14,18,33-34H2,1-2H3;1H/b27-5-,28-6+;.

What are the key properties of [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen?

[2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen has a molecular weight of 561.71 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 144727817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).