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

C35H32F3N9O2 — CID 135372955

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
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc6c(n5)CCNC6)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C35H32F3N9O2/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/h3-8,15-16,18-20,39H,9-14,17H2,1-2H3
InChIKeyOLCRNLMEPLGTTL-UHFFFAOYSA-N
MW667.70 g/mol
LogP4.73
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

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 (PubChem CID 135372955) has the molecular formula C35H32F3N9O2 and a molecular weight of 667.70 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.

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
PubChem CID135372955
Molecular FormulaC35H32F3N9O2
Molecular Weight667.70 g/mol
Exact Mass667.26
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
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc6c(n5)CCNC6)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C35H32F3N9O2/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/h3-8,15-16,18-20,39H,9-14,17H2,1-2H3
InChIKeyOLCRNLMEPLGTTL-UHFFFAOYSA-N
XLogP4.73
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.70
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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?
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 (CID 135372955) 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.
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?
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 is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc6c(n5)CCNC6)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.
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?
The InChIKey is OLCRNLMEPLGTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N9O2/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/h3-8,15-16,18-20,39H,9-14,17H2,1-2H3.
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?
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 has a molecular weight of 667.70 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 135372955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).