1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C59H75N7O9S — CID 171637878

IUPAC1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(CCc3cn(CCOCCOCCOCCOCCNCc4ccc5c(c4)c4ccc(-c6cccs6)cc4n5CC)nn3)C2)C1
InChIInChI=1S/C59H75N7O9S/c1-5-58(67)64-21-25-74-59-48(40-64)34-47(45-13-16-54(68-3)55(36-45)69-4)37-56(59)75-42-44-9-7-19-63(39-44)20-17-49-41-65(62-61-49)22-24-71-27-29-73-31-30-72-28-26-70-23-18-60-38-43-11-15-52-51(33-43)50-14-12-46(57-10-8-32-76-57)35-53(50)66(52)6-2/h8,10-16,32-37,41,44,60H,5-7,9,17-31,38-40,42H2,1-4H3/t44-/m0/s1
InChIKeyOUMKFUMWKSJHQD-SJARJILFSA-N
MW1058.36 g/mol
LogP9.14
Rot. Bonds29

About 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 171637878) has the molecular formula C59H75N7O9S and a molecular weight of 1058.36 g/mol. Its IUPAC name is 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID171637878
Molecular FormulaC59H75N7O9S
Molecular Weight1058.36 g/mol
Exact Mass1057.53
IUPAC Name1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(CCc3cn(CCOCCOCCOCCOCCNCc4ccc5c(c4)c4ccc(-c6cccs6)cc4n5CC)nn3)C2)C1
InChIInChI=1S/C59H75N7O9S/c1-5-58(67)64-21-25-74-59-48(40-64)34-47(45-13-16-54(68-3)55(36-45)69-4)37-56(59)75-42-44-9-7-19-63(39-44)20-17-49-41-65(62-61-49)22-24-71-27-29-73-31-30-72-28-26-70-23-18-60-38-43-11-15-52-51(33-43)50-14-12-46(57-10-8-32-76-57)35-53(50)66(52)6-2/h8,10-16,32-37,41,44,60H,5-7,9,17-31,38-40,42H2,1-4H3/t44-/m0/s1
InChIKeyOUMKFUMWKSJHQD-SJARJILFSA-N
XLogP9.14
TPSA145.06 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.36
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 171637878) is 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(CCc3cn(CCOCCOCCOCCOCCNCc4ccc5c(c4)c4ccc(-c6cccs6)cc4n5CC)nn3)C2)C1.
What is the InChIKey of 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is OUMKFUMWKSJHQD-SJARJILFSA-N. The full InChI is InChI=1S/C59H75N7O9S/c1-5-58(67)64-21-25-74-59-48(40-64)34-47(45-13-16-54(68-3)55(36-45)69-4)37-56(59)75-42-44-9-7-19-63(39-44)20-17-49-41-65(62-61-49)22-24-71-27-29-73-31-30-72-28-26-70-23-18-60-38-43-11-15-52-51(33-43)50-14-12-46(57-10-8-32-76-57)35-53(50)66(52)6-2/h8,10-16,32-37,41,44,60H,5-7,9,17-31,38-40,42H2,1-4H3/t44-/m0/s1.
What are the key properties of 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 1058.36 g/mol, XLogP of 9.14, 29 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 171637878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).