8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid

C37H33F6N9O4 — CID 135372954

IUPAC8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc6c(n5)CCNC6)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H32F3N9O2.C2HF3O2/c1-44-30-20-40-28-6-3-21(22-4-8-31(49-2)41-18-22)15-25(28)32(30)47(34(44)48)24-5-7-29(26(16-24)35(36,37)38)45-11-13-46(14-12-45)33-42-19-23-17-39-10-9-27(23)43-33;3-2(4,5)1(6)7/h3-8,15-16,18-20,39H,9-14,17H2,1-2H3;(H,6,7)
InChIKeyQFVLYXHGTDDVGC-UHFFFAOYSA-N
MW781.72 g/mol
LogP5.36
Rot. Bonds5

About 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid

8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 135372954) has the molecular formula C37H33F6N9O4 and a molecular weight of 781.72 g/mol. Its IUPAC name is 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID135372954
Molecular FormulaC37H33F6N9O4
Molecular Weight781.72 g/mol
Exact Mass781.26
IUPAC Name8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc6c(n5)CCNC6)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H32F3N9O2.C2HF3O2/c1-44-30-20-40-28-6-3-21(22-4-8-31(49-2)41-18-22)15-25(28)32(30)47(34(44)48)24-5-7-29(26(16-24)35(36,37)38)45-11-13-46(14-12-45)33-42-19-23-17-39-10-9-27(23)43-33;3-2(4,5)1(6)7/h3-8,15-16,18-20,39H,9-14,17H2,1-2H3;(H,6,7)
InChIKeyQFVLYXHGTDDVGC-UHFFFAOYSA-N
XLogP5.36
TPSA143.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.72
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid (CID 135372954) is 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc6c(n5)CCNC6)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QFVLYXHGTDDVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N9O2.C2HF3O2/c1-44-30-20-40-28-6-3-21(22-4-8-31(49-2)41-18-22)15-25(28)32(30)47(34(44)48)24-5-7-29(26(16-24)35(36,37)38)45-11-13-46(14-12-45)33-42-19-23-17-39-10-9-27(23)43-33;3-2(4,5)1(6)7/h3-8,15-16,18-20,39H,9-14,17H2,1-2H3;(H,6,7).
What are the key properties of 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid?
8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 781.72 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135372954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).