1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C38H44F3N7O4 — CID 167291836

About 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 167291836) has the molecular formula C38H44F3N7O4 and a molecular weight of 719.81 g/mol. Its IUPAC name is 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 167291836
• Molecular Formula: C38H44F3N7O4
• Molecular Weight: 719.81 g/mol
• Exact Mass: 719.34
• IUPAC Name: 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c5c(cc34)C(C)c3[nH]nc4ccc(C)c-5c34)CC2)C1
• InChI: InChI=1S/C38H44F3N7O4/c1-5-28(49)48-19-37(20-48)10-14-47(15-11-37)35-26-18-25-23(3)32-31-27(44-45-32)7-6-22(2)29(31)30(25)34(51-21-38(39,40)41)33(26)42-36(43-35)52-24-8-12-46(13-9-24)16-17-50-4/h5-7,18,23-24H,1,8-17,19-21H2,2-4H3,(H,44,45)
• InChIKey: BMYUVICINFRIMU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.81
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 167291836) is 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c5c(cc34)C(C)c3[nH]nc4ccc(C)c-5c34)CC2)C1.

What is the InChIKey of 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is BMYUVICINFRIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N7O4/c1-5-28(49)48-19-37(20-48)10-14-47(15-11-37)35-26-18-25-23(3)32-31-27(44-45-32)7-6-22(2)29(31)30(25)34(51-21-38(39,40)41)33(26)42-36(43-35)52-24-8-12-46(13-9-24)16-17-50-4/h5-7,18,23-24H,1,8-17,19-21H2,2-4H3,(H,44,45).

What are the key properties of 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 719.81 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12,19-dimethyl-3-(2,2,2-trifluoroethoxy)-5,7,14,15-tetrazapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13(20),15,17-nonaen-8-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167291836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).