N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C64H83F3N10O10 — CID 171638068

About N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 171638068) has the molecular formula C64H83F3N10O10 and a molecular weight of 1209.42 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 171638068
• Molecular Formula: C64H83F3N10O10
• Molecular Weight: 1209.42 g/mol
• Exact Mass: 1208.62
• IUPAC Name: N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• SMILES: COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCCCN4CCN(C/C(N)=C/N(N)CCOCCOCCOCCNC(=O)c5ccc(NCC#Cc6cc7c(NC8CCN(C)CC8)cccc7n6CC(F)(F)F)c(OC)c5)CC4)c(C)c3)oc2c1
• InChI: InChI=1S/C64H83F3N10O10/c1-44-34-47(57-40-56(78)61-59(82-6)38-51(80-4)39-60(61)87-57)35-45(2)62(44)86-27-9-19-74-22-24-75(25-23-74)41-48(68)42-76(69)26-29-84-31-33-85-32-30-83-28-18-71-63(79)46-13-14-54(58(36-46)81-5)70-17-8-10-50-37-52-53(72-49-15-20-73(3)21-16-49)11-7-12-55(52)77(50)43-64(65,66)67/h7,11-14,34-40,42,49,70,72H,9,15-33,41,43,68-69H2,1-6H3,(H,71,79)/b48-42-
• InChIKey: QXQZGHLHBMUKNE-LIHZNPIGSA-N
• XLogP: 7.43
• TPSA: 217.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.42
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 171638068) is N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The canonical SMILES for N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCCCN4CCN(C/C(N)=C/N(N)CCOCCOCCOCCNC(=O)c5ccc(NCC#Cc6cc7c(NC8CCN(C)CC8)cccc7n6CC(F)(F)F)c(OC)c5)CC4)c(C)c3)oc2c1.

What is the InChIKey of N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The InChIKey is QXQZGHLHBMUKNE-LIHZNPIGSA-N. The full InChI is InChI=1S/C64H83F3N10O10/c1-44-34-47(57-40-56(78)61-59(82-6)38-51(80-4)39-60(61)87-57)35-45(2)62(44)86-27-9-19-74-22-24-75(25-23-74)41-48(68)42-76(69)26-29-84-31-33-85-32-30-83-28-18-71-63(79)46-13-14-54(58(36-46)81-5)70-17-8-10-50-37-52-53(72-49-15-20-73(3)21-16-49)11-7-12-55(52)77(50)43-64(65,66)67/h7,11-14,34-40,42,49,70,72H,9,15-33,41,43,68-69H2,1-6H3,(H,71,79)/b48-42-.

What are the key properties of N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 1209.42 g/mol, XLogP of 7.43, 30 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 171638068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).