(Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C59H81N7O9S — CID 171638106

About (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

(Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 171638106) has the molecular formula C59H81N7O9S and a molecular weight of 1064.40 g/mol. Its IUPAC name is (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• PubChem CID: 171638106
• Molecular Formula: C59H81N7O9S
• Molecular Weight: 1064.40 g/mol
• Exact Mass: 1063.58
• IUPAC Name: (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• SMILES: CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC)C1.CCn1c2ccc(CNCCOCCOCCOCCOCCN(N)/C=C(\N)CCN3CCCCC3)cc2c2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C38H56N6O4S.C21H25NO5/c1-2-44-36-11-8-31(27-35(36)34-10-9-32(28-37(34)44)38-7-6-26-49-38)29-41-13-18-45-20-22-47-24-25-48-23-21-46-19-17-43(40)30-33(39)12-16-42-14-4-3-5-15-42;1-5-20(23)22-8-9-27-21-16(13-22)10-15(12-19(21)26-4)14-6-7-17(24-2)18(11-14)25-3/h6-11,26-28,30,41H,2-5,12-25,29,39-40H2,1H3;6-7,10-12H,5,8-9,13H2,1-4H3/b33-30-
• InChIKey: QMDMQJNSGQLGFZ-LFYSYJDQSA-N
• XLogP: 9.06
• TPSA: 169.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.40
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?

The IUPAC name of (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 171638106) is (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

What is the SMILES notation for (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?

The canonical SMILES for (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC)C1.CCn1c2ccc(CNCCOCCOCCOCCOCCN(N)/C=C(\N)CCN3CCCCC3)cc2c2ccc(-c3cccs3)cc21.

What is the InChIKey of (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?

The InChIKey is QMDMQJNSGQLGFZ-LFYSYJDQSA-N. The full InChI is InChI=1S/C38H56N6O4S.C21H25NO5/c1-2-44-36-11-8-31(27-35(36)34-10-9-32(28-37(34)44)38-7-6-26-49-38)29-41-13-18-45-20-22-47-24-25-48-23-21-46-19-17-43(40)30-33(39)12-16-42-14-4-3-5-15-42;1-5-20(23)22-8-9-27-21-16(13-22)10-15(12-19(21)26-4)14-6-7-17(24-2)18(11-14)25-3/h6-11,26-28,30,41H,2-5,12-25,29,39-40H2,1H3;6-7,10-12H,5,8-9,13H2,1-4H3/b33-30-;.

What are the key properties of (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?

(Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 1064.40 g/mol, XLogP of 9.06, 28 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-piperidin-1-ylbut-1-en-2-amine;1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 171638106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).