6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one

C27H28N4O — CID 167196809

IUPAC6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESC=Cc1cc2c(cc1-c1cc(-c3ccc(C4CCNCC4)cc3)cnc1N)CCNC2=O
InChIInChI=1S/C27H28N4O/c1-2-17-13-24-21(9-12-30-27(24)32)14-23(17)25-15-22(16-31-26(25)28)19-5-3-18(4-6-19)20-7-10-29-11-8-20/h2-6,13-16,20,29H,1,7-12H2,(H2,28,31)(H,30,32)
InChIKeyLLCFHQRZZKOPGX-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.39
Rot. Bonds4

About 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 167196809) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID167196809
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESC=Cc1cc2c(cc1-c1cc(-c3ccc(C4CCNCC4)cc3)cnc1N)CCNC2=O
InChIInChI=1S/C27H28N4O/c1-2-17-13-24-21(9-12-30-27(24)32)14-23(17)25-15-22(16-31-26(25)28)19-5-3-18(4-6-19)20-7-10-29-11-8-20/h2-6,13-16,20,29H,1,7-12H2,(H2,28,31)(H,30,32)
InChIKeyLLCFHQRZZKOPGX-UHFFFAOYSA-N
XLogP4.39
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one (CID 167196809) is 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one is C=Cc1cc2c(cc1-c1cc(-c3ccc(C4CCNCC4)cc3)cnc1N)CCNC2=O.
What is the InChIKey of 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is LLCFHQRZZKOPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-2-17-13-24-21(9-12-30-27(24)32)14-23(17)25-15-22(16-31-26(25)28)19-5-3-18(4-6-19)20-7-10-29-11-8-20/h2-6,13-16,20,29H,1,7-12H2,(H2,28,31)(H,30,32).
What are the key properties of 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 424.55 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-ethenyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 167196809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).