(3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride

C47H60Cl2F2N6O7S — CID 155090000

About (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride

(3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride (PubChem CID 155090000) has the molecular formula C47H60Cl2F2N6O7S and a molecular weight of 962.00 g/mol. Its IUPAC name is (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride
• PubChem CID: 155090000
• Molecular Formula: C47H60Cl2F2N6O7S
• Molecular Weight: 962.00 g/mol
• Exact Mass: 960.36
• IUPAC Name: (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C47H58F2N6O7S.2ClH/c1-29(50-5)43(56)53-42(47(2,3)4)45(58)55-27-32-25-33(14-13-31(32)26-39(55)44(57)51-37-12-8-10-30-9-6-7-11-34(30)37)61-23-21-60-22-24-62-41-35(15-16-36(48)40(41)49)38-28-63-46(52-38)54-17-19-59-20-18-54;;/h6-7,9,11,13-16,25,28-29,37,39,42,50H,8,10,12,17-24,26-27H2,1-5H3,(H,51,57)(H,53,56);2*1H/t29-,37+,39-,42+;;/m0../s1
• InChIKey: WATACDDTJXSBFQ-VWDLRJFISA-N
• XLogP: 6.83
• TPSA: 143.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.00
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride?

The IUPAC name of (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride (CID 155090000) is (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride.

What is the SMILES notation for (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride?

The canonical SMILES for (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl.

What is the InChIKey of (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride?

The InChIKey is WATACDDTJXSBFQ-VWDLRJFISA-N. The full InChI is InChI=1S/C47H58F2N6O7S.2ClH/c1-29(50-5)43(56)53-42(47(2,3)4)45(58)55-27-32-25-33(14-13-31(32)26-39(55)44(57)51-37-12-8-10-30-9-6-7-11-34(30)37)61-23-21-60-22-24-62-41-35(15-16-36(48)40(41)49)38-28-63-46(52-38)54-17-19-59-20-18-54;;/h6-7,9,11,13-16,25,28-29,37,39,42,50H,8,10,12,17-24,26-27H2,1-5H3,(H,51,57)(H,53,56);2*1H/t29-,37+,39-,42+;;/m0../s1.

What are the key properties of (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride?

(3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride has a molecular weight of 962.00 g/mol, XLogP of 6.83, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride is sourced from PubChem (CID 155090000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).