(3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C60H74N10O9 — CID 167386714

About (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167386714) has the molecular formula C60H74N10O9 and a molecular weight of 1079.31 g/mol. Its IUPAC name is (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167386714
• Molecular Formula: C60H74N10O9
• Molecular Weight: 1079.31 g/mol
• Exact Mass: 1078.56
• IUPAC Name: (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCNC(=O)c3ccc(C(C)n4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C60H74N10O9/c1-38(62-6)56(72)66-54(60(3,4)5)59(75)69-36-44-32-46(23-22-43(44)33-52(69)58(74)65-50-16-11-13-41-12-7-8-14-47(41)50)79-31-30-78-29-28-77-27-26-76-25-24-63-57(73)42-20-18-40(19-21-42)39(2)70-37-45(35-64-70)49-34-51(67-68-55(49)61)48-15-9-10-17-53(48)71/h7-10,12,14-15,17-23,32,34-35,37-39,50,52,54,62,71H,11,13,16,24-31,33,36H2,1-6H3,(H2,61,68)(H,63,73)(H,65,74)(H,66,72)/t38-,39?,50+,52-,54+/m0/s1
• InChIKey: GEBYWFAYSUQFQG-VDOFEIDZSA-N
• XLogP: 6.35
• TPSA: 246.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1079.31
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167386714) is (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCNC(=O)c3ccc(C(C)n4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is GEBYWFAYSUQFQG-VDOFEIDZSA-N. The full InChI is InChI=1S/C60H74N10O9/c1-38(62-6)56(72)66-54(60(3,4)5)59(75)69-36-44-32-46(23-22-43(44)33-52(69)58(74)65-50-16-11-13-41-12-7-8-14-47(41)50)79-31-30-78-29-28-77-27-26-76-25-24-63-57(73)42-20-18-40(19-21-42)39(2)70-37-45(35-64-70)49-34-51(67-68-55(49)61)48-15-9-10-17-53(48)71/h7-10,12,14-15,17-23,32,34-35,37-39,50,52,54,62,71H,11,13,16,24-31,33,36H2,1-6H3,(H2,61,68)(H,63,73)(H,65,74)(H,66,72)/t38-,39?,50+,52-,54+/m0/s1.

What are the key properties of (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1079.31 g/mol, XLogP of 6.35, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[2-[2-[2-[2-[[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167386714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).