(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C36H39ClFN9O2 — CID 130347861

About (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 130347861) has the molecular formula C36H39ClFN9O2 and a molecular weight of 684.22 g/mol. Its IUPAC name is (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 130347861
• Molecular Formula: C36H39ClFN9O2
• Molecular Weight: 684.22 g/mol
• Exact Mass: 683.29
• IUPAC Name: (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: C=NN/C=C(\C)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCC(N(C)C)CC4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
• InChI: InChI=1S/C36H39ClFN9O2/c1-23(21-40-39-2)24-11-13-25(14-12-24)41-35(48)34-28-7-5-9-31(45-18-15-26(16-19-45)44(3)4)27(28)17-20-46(34)36(49)30-22-47(43-42-30)32-10-6-8-29(37)33(32)38/h5-14,21-22,26,34,40H,2,15-20H2,1,3-4H3,(H,41,48)/b23-21+/t34-/m0/s1
• InChIKey: AMBSIWBPMYMLTR-AXBJQSACSA-N
• XLogP: 5.53
• TPSA: 110.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.22
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 130347861) is (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is C=NN/C=C(\C)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCC(N(C)C)CC4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.

What is the InChIKey of (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is AMBSIWBPMYMLTR-AXBJQSACSA-N. The full InChI is InChI=1S/C36H39ClFN9O2/c1-23(21-40-39-2)24-11-13-25(14-12-24)41-35(48)34-28-7-5-9-31(45-18-15-26(16-19-45)44(3)4)27(28)17-20-46(34)36(49)30-22-47(43-42-30)32-10-6-8-29(37)33(32)38/h5-14,21-22,26,34,40H,2,15-20H2,1,3-4H3,(H,41,48)/b23-21+/t34-/m0/s1.

What are the key properties of (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 684.22 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-N-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 130347861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).