[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)

C30H27F6N5O6 — CID 87303690

IUPAC[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC(c4ccc5ccnc(N)c5c4)CC3)cn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N5O2.2C2HF3O2/c1-33-24-7-5-20(15-30-24)23-6-4-21(16-29-23)26(32)31-12-9-17(10-13-31)19-3-2-18-8-11-28-25(27)22(18)14-19;2*3-2(4,5)1(6)7/h2-8,11,14-17H,9-10,12-13H2,1H3,(H2,27,28);2*(H,6,7)
InChIKeyJKRSFRNJWFMGAA-UHFFFAOYSA-N
MW667.56 g/mol
LogP5.57
Rot. Bonds4

About [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)

[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87303690) has the molecular formula C30H27F6N5O6 and a molecular weight of 667.56 g/mol. Its IUPAC name is [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID87303690
Molecular FormulaC30H27F6N5O6
Molecular Weight667.56 g/mol
Exact Mass667.19
IUPAC Name[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC(c4ccc5ccnc(N)c5c4)CC3)cn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N5O2.2C2HF3O2/c1-33-24-7-5-20(15-30-24)23-6-4-21(16-29-23)26(32)31-12-9-17(10-13-31)19-3-2-18-8-11-28-25(27)22(18)14-19;2*3-2(4,5)1(6)7/h2-8,11,14-17H,9-10,12-13H2,1H3,(H2,27,28);2*(H,6,7)
InChIKeyJKRSFRNJWFMGAA-UHFFFAOYSA-N
XLogP5.57
TPSA168.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.56
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 87303690) is [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) is COc1ccc(-c2ccc(C(=O)N3CCC(c4ccc5ccnc(N)c5c4)CC3)cn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JKRSFRNJWFMGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.2C2HF3O2/c1-33-24-7-5-20(15-30-24)23-6-4-21(16-29-23)26(32)31-12-9-17(10-13-31)19-3-2-18-8-11-28-25(27)22(18)14-19;2*3-2(4,5)1(6)7/h2-8,11,14-17H,9-10,12-13H2,1H3,(H2,27,28);2*(H,6,7).
What are the key properties of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)?
[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 667.56 g/mol, XLogP of 5.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87303690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).