8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid

C31H31F3N4O3 — CID 138572968

IUPAC8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(F)(F)F)ccc(C4CCNCC4)c3cn2)c(C2CCNCC2)c2cc(C(=O)O)ncc12
InChIInChI=1S/C31H31F3N4O3/c1-41-28-14-22(29(18-6-10-36-11-7-18)21-13-27(30(39)40)38-16-24(21)28)26-12-20-23(15-37-26)19(17-4-8-35-9-5-17)2-3-25(20)31(32,33)34/h2-3,12-18,35-36H,4-11H2,1H3,(H,39,40)
InChIKeyXBTSAAJDDOXFID-UHFFFAOYSA-N
MW564.61 g/mol
LogP6.11
Rot. Bonds5

About 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid

8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid (PubChem CID 138572968) has the molecular formula C31H31F3N4O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid
PubChem CID138572968
Molecular FormulaC31H31F3N4O3
Molecular Weight564.61 g/mol
Exact Mass564.23
IUPAC Name8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(F)(F)F)ccc(C4CCNCC4)c3cn2)c(C2CCNCC2)c2cc(C(=O)O)ncc12
InChIInChI=1S/C31H31F3N4O3/c1-41-28-14-22(29(18-6-10-36-11-7-18)21-13-27(30(39)40)38-16-24(21)28)26-12-20-23(15-37-26)19(17-4-8-35-9-5-17)2-3-25(20)31(32,33)34/h2-3,12-18,35-36H,4-11H2,1H3,(H,39,40)
InChIKeyXBTSAAJDDOXFID-UHFFFAOYSA-N
XLogP6.11
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid?
The IUPAC name of 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid (CID 138572968) is 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid is COc1cc(-c2cc3c(C(F)(F)F)ccc(C4CCNCC4)c3cn2)c(C2CCNCC2)c2cc(C(=O)O)ncc12.
What is the InChIKey of 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid?
The InChIKey is XBTSAAJDDOXFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O3/c1-41-28-14-22(29(18-6-10-36-11-7-18)21-13-27(30(39)40)38-16-24(21)28)26-12-20-23(15-37-26)19(17-4-8-35-9-5-17)2-3-25(20)31(32,33)34/h2-3,12-18,35-36H,4-11H2,1H3,(H,39,40).
What are the key properties of 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid?
8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid has a molecular weight of 564.61 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-piperidin-4-yl-6-[8-piperidin-4-yl-5-(trifluoromethyl)isoquinolin-3-yl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 138572968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).