6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol

C27H31FN4O — CID 167196891

IUPAC6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
SMILESNc1ncc(-c2ccc(C3CCCN(CCF)C3)cc2)cc1-c1ccc2c(c1)CCNC2O
InChIInChI=1S/C27H31FN4O/c28-10-13-32-12-1-2-22(17-32)18-3-5-19(6-4-18)23-15-25(26(29)31-16-23)20-7-8-24-21(14-20)9-11-30-27(24)33/h3-8,14-16,22,27,30,33H,1-2,9-13,17H2,(H2,29,31)
InChIKeyISPLVRQCELCAJN-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.28
Rot. Bonds5

About 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol

6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol (PubChem CID 167196891) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol.

Molecular Properties

Compound Name6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
PubChem CID167196891
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
SMILESNc1ncc(-c2ccc(C3CCCN(CCF)C3)cc2)cc1-c1ccc2c(c1)CCNC2O
InChIInChI=1S/C27H31FN4O/c28-10-13-32-12-1-2-22(17-32)18-3-5-19(6-4-18)23-15-25(26(29)31-16-23)20-7-8-24-21(14-20)9-11-30-27(24)33/h3-8,14-16,22,27,30,33H,1-2,9-13,17H2,(H2,29,31)
InChIKeyISPLVRQCELCAJN-UHFFFAOYSA-N
XLogP4.28
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
The IUPAC name of 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol (CID 167196891) is 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol.
What is the SMILES notation for 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
The canonical SMILES for 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol is Nc1ncc(-c2ccc(C3CCCN(CCF)C3)cc2)cc1-c1ccc2c(c1)CCNC2O.
What is the InChIKey of 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
The InChIKey is ISPLVRQCELCAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O/c28-10-13-32-12-1-2-22(17-32)18-3-5-19(6-4-18)23-15-25(26(29)31-16-23)20-7-8-24-21(14-20)9-11-30-27(24)33/h3-8,14-16,22,27,30,33H,1-2,9-13,17H2,(H2,29,31).
What are the key properties of 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol has a molecular weight of 446.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol is sourced from PubChem (CID 167196891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).