5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide

C51H70N8O11S — CID 155026431

About 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide

5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide (PubChem CID 155026431) has the molecular formula C51H70N8O11S and a molecular weight of 1003.23 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• PubChem CID: 155026431
• Molecular Formula: C51H70N8O11S
• Molecular Weight: 1003.23 g/mol
• Exact Mass: 1002.49
• IUPAC Name: 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3c2CCN(C(=O)NCCOCCOCCOCC(=O)NC(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)(C)C)C3)cc(OC)c1CN(C)C
• InChI: InChI=1S/C51H70N8O11S/c1-32-45(71-31-54-32)34-12-10-33(11-13-34)25-53-47(62)41-24-36(60)26-59(41)49(64)46(51(2,3)4)55-44(61)30-70-21-20-69-19-18-68-17-15-52-50(65)58-16-14-37-38(28-57(7)48(63)39(37)29-58)35-22-42(66-8)40(27-56(5)6)43(23-35)67-9/h10-13,22-23,28,31,36,41,46,60H,14-21,24-27,29-30H2,1-9H3,(H,52,65)(H,53,62)(H,55,61)/t36-,41+,46?/m0/s1
• InChIKey: PUFPWIXPFJELPK-JBOXYUCDSA-N
• XLogP: 3.49
• TPSA: 215.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.23
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

The IUPAC name of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide (CID 155026431) is 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

The canonical SMILES for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3c2CCN(C(=O)NCCOCCOCCOCC(=O)NC(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)(C)C)C3)cc(OC)c1CN(C)C.

What is the InChIKey of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

The InChIKey is PUFPWIXPFJELPK-JBOXYUCDSA-N. The full InChI is InChI=1S/C51H70N8O11S/c1-32-45(71-31-54-32)34-12-10-33(11-13-34)25-53-47(62)41-24-36(60)26-59(41)49(64)46(51(2,3)4)55-44(61)30-70-21-20-69-19-18-68-17-15-52-50(65)58-16-14-37-38(28-57(7)48(63)39(37)29-58)35-22-42(66-8)40(27-56(5)6)43(23-35)67-9/h10-13,22-23,28,31,36,41,46,60H,14-21,24-27,29-30H2,1-9H3,(H,52,65)(H,53,62)(H,55,61)/t36-,41+,46?/m0/s1.

What are the key properties of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide has a molecular weight of 1003.23 g/mol, XLogP of 3.49, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 155026431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).