[(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone

C27H24N6O — CID 163322385

IUPAC[(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone
SMILESN[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)C1
InChIInChI=1S/C27H24N6O/c28-23-2-1-13-32(17-23)27(34)19-5-3-18(4-6-19)24-9-10-26-30-16-25(33(26)31-24)21-7-8-22-15-29-12-11-20(22)14-21/h3-12,14-16,23H,1-2,13,17,28H2/t23-/m0/s1
InChIKeyRKNGTCDEHZFRSK-QHCPKHFHSA-N
MW448.53 g/mol
LogP4.17
Rot. Bonds3

About [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone

[(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone (PubChem CID 163322385) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone
PubChem CID163322385
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name[(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone
SMILESN[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)C1
InChIInChI=1S/C27H24N6O/c28-23-2-1-13-32(17-23)27(34)19-5-3-18(4-6-19)24-9-10-26-30-16-25(33(26)31-24)21-7-8-22-15-29-12-11-20(22)14-21/h3-12,14-16,23H,1-2,13,17,28H2/t23-/m0/s1
InChIKeyRKNGTCDEHZFRSK-QHCPKHFHSA-N
XLogP4.17
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone (CID 163322385) is [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone is N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)C1.
What is the InChIKey of [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone?
The InChIKey is RKNGTCDEHZFRSK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N6O/c28-23-2-1-13-32(17-23)27(34)19-5-3-18(4-6-19)24-9-10-26-30-16-25(33(26)31-24)21-7-8-22-15-29-12-11-20(22)14-21/h3-12,14-16,23H,1-2,13,17,28H2/t23-/m0/s1.
What are the key properties of [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone?
[(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone has a molecular weight of 448.53 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopiperidin-1-yl]-[4-(3-isoquinolin-6-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanone is sourced from PubChem (CID 163322385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).