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

C49H64Cl2F2N6O8S — CID 155090009

IUPAC(3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl
InChIInChI=1S/C49H62F2N6O8S.2ClH/c1-31(52-5)45(58)55-44(49(2,3)4)47(60)57-29-34-27-35(14-13-33(34)28-41(57)46(59)53-39-12-8-10-32-9-6-7-11-36(32)39)64-25-23-62-21-22-63-24-26-65-43-37(15-16-38(50)42(43)51)40-30-66-48(54-40)56-17-19-61-20-18-56;;/h6-7,9,11,13-16,27,30-31,39,41,44,52H,8,10,12,17-26,28-29H2,1-5H3,(H,53,59)(H,55,58);2*1H/t31-,39+,41-,44+;;/m0../s1
InChIKeyALSZAPITUOBNAG-PABWVOOYSA-N
MW1006.05 g/mol
LogP6.85
Rot. Bonds19

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

(3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride (PubChem CID 155090009) has the molecular formula C49H64Cl2F2N6O8S and a molecular weight of 1006.05 g/mol. Its IUPAC name is (3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride.

Molecular Properties

Compound Name(3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride
PubChem CID155090009
Molecular FormulaC49H64Cl2F2N6O8S
Molecular Weight1006.05 g/mol
Exact Mass1004.39
IUPAC Name(3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl
InChIInChI=1S/C49H62F2N6O8S.2ClH/c1-31(52-5)45(58)55-44(49(2,3)4)47(60)57-29-34-27-35(14-13-33(34)28-41(57)46(59)53-39-12-8-10-32-9-6-7-11-36(32)39)64-25-23-62-21-22-63-24-26-65-43-37(15-16-38(50)42(43)51)40-30-66-48(54-40)56-17-19-61-20-18-56;;/h6-7,9,11,13-16,27,30-31,39,41,44,52H,8,10,12,17-26,28-29H2,1-5H3,(H,53,59)(H,55,58);2*1H/t31-,39+,41-,44+;;/m0../s1
InChIKeyALSZAPITUOBNAG-PABWVOOYSA-N
XLogP6.85
TPSA152.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.05
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride?
The IUPAC name of (3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride (CID 155090009) is (3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride.
What is the SMILES notation for (3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride?
The canonical SMILES for (3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOc3c(-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-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride?
The InChIKey is ALSZAPITUOBNAG-PABWVOOYSA-N. The full InChI is InChI=1S/C49H62F2N6O8S.2ClH/c1-31(52-5)45(58)55-44(49(2,3)4)47(60)57-29-34-27-35(14-13-33(34)28-41(57)46(59)53-39-12-8-10-32-9-6-7-11-36(32)39)64-25-23-62-21-22-63-24-26-65-43-37(15-16-38(50)42(43)51)40-30-66-48(54-40)56-17-19-61-20-18-56;;/h6-7,9,11,13-16,27,30-31,39,41,44,52H,8,10,12,17-26,28-29H2,1-5H3,(H,53,59)(H,55,58);2*1H/t31-,39+,41-,44+;;/m0../s1.
What are the key properties of (3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride?
(3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride has a molecular weight of 1006.05 g/mol, XLogP of 6.85, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]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;dihydrochloride is sourced from PubChem (CID 155090009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).