[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone

C27H25FN4O2 — CID 67194500

IUPAC[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC(c4ccc5ccnc(N)c5c4)CC3)c(F)c2)cn1
InChIInChI=1S/C27H25FN4O2/c1-34-25-7-5-21(16-31-25)20-4-6-22(24(28)15-20)27(33)32-12-9-17(10-13-32)19-3-2-18-8-11-30-26(29)23(18)14-19/h2-8,11,14-17H,9-10,12-13H2,1H3,(H2,29,30)
InChIKeyLMIPFLOYLKSABC-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.05
Rot. Bonds4

About [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone

[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone (PubChem CID 67194500) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone
PubChem CID67194500
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC(c4ccc5ccnc(N)c5c4)CC3)c(F)c2)cn1
InChIInChI=1S/C27H25FN4O2/c1-34-25-7-5-21(16-31-25)20-4-6-22(24(28)15-20)27(33)32-12-9-17(10-13-32)19-3-2-18-8-11-30-26(29)23(18)14-19/h2-8,11,14-17H,9-10,12-13H2,1H3,(H2,29,30)
InChIKeyLMIPFLOYLKSABC-UHFFFAOYSA-N
XLogP5.05
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone?
The IUPAC name of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone (CID 67194500) is [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone.
What is the SMILES notation for [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone?
The canonical SMILES for [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone is COc1ccc(-c2ccc(C(=O)N3CCC(c4ccc5ccnc(N)c5c4)CC3)c(F)c2)cn1.
What is the InChIKey of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone?
The InChIKey is LMIPFLOYLKSABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-34-25-7-5-21(16-31-25)20-4-6-22(24(28)15-20)27(33)32-12-9-17(10-13-32)19-3-2-18-8-11-30-26(29)23(18)14-19/h2-8,11,14-17H,9-10,12-13H2,1H3,(H2,29,30).
What are the key properties of [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone?
[4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone has a molecular weight of 456.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoisoquinolin-7-yl)piperidin-1-yl]-[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methanone is sourced from PubChem (CID 67194500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).