7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid

C35H34F3N3O9 — CID 162650571

IUPAC7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2c3c4cc(OC)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33N3O7.C2HF3O2/c1-35(2)10-6-12-43-28-17-22-21(16-27(28)42-5)30-29(19-7-8-25(40-3)23(37)14-19)31-20-15-26(41-4)24(38)13-18(20)9-11-36(31)32(30)33(39)34-22;3-2(4,5)1(6)7/h7-9,11,13-17,37-38H,6,10,12H2,1-5H3,(H,34,39);(H,6,7)
InChIKeyUXMKBNABPYTSFC-UHFFFAOYSA-N
MW697.66 g/mol
LogP6.16
Rot. Bonds9

About 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid

7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid (PubChem CID 162650571) has the molecular formula C35H34F3N3O9 and a molecular weight of 697.66 g/mol. Its IUPAC name is 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid
PubChem CID162650571
Molecular FormulaC35H34F3N3O9
Molecular Weight697.66 g/mol
Exact Mass697.22
IUPAC Name7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2c3c4cc(OC)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33N3O7.C2HF3O2/c1-35(2)10-6-12-43-28-17-22-21(16-27(28)42-5)30-29(19-7-8-25(40-3)23(37)14-19)31-20-15-26(41-4)24(38)13-18(20)9-11-36(31)32(30)33(39)34-22;3-2(4,5)1(6)7/h7-9,11,13-17,37-38H,6,10,12H2,1-5H3,(H,34,39);(H,6,7)
InChIKeyUXMKBNABPYTSFC-UHFFFAOYSA-N
XLogP6.16
TPSA155.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.66
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid (CID 162650571) is 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid is COc1ccc(-c2c3c4cc(OC)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is UXMKBNABPYTSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O7.C2HF3O2/c1-35(2)10-6-12-43-28-17-22-21(16-27(28)42-5)30-29(19-7-8-25(40-3)23(37)14-19)31-20-15-26(41-4)24(38)13-18(20)9-11-36(31)32(30)33(39)34-22;3-2(4,5)1(6)7/h7-9,11,13-17,37-38H,6,10,12H2,1-5H3,(H,34,39);(H,6,7).
What are the key properties of 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid?
7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 697.66 g/mol, XLogP of 6.16, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162650571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).