[2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone

C29H36N6O2 — CID 172677849

IUPAC[2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone
SMILESCn1nccc1Cc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
InChIInChI=1S/C29H36N6O2/c1-33-25(8-12-31-33)16-20-5-6-23-18-34(13-9-21(23)15-20)26-10-14-35(19-27(26)36)29(37)22-7-11-30-28(17-22)32-24-3-2-4-24/h5-8,11-12,15,17,24,26-27,36H,2-4,9-10,13-14,16,18-19H2,1H3,(H,30,32)/t26-,27-/m1/s1
InChIKeyKQBRZVZHHHSTLW-KAYWLYCHSA-N
MW500.65 g/mol
LogP3.00
Rot. Bonds6

About [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone

[2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone (PubChem CID 172677849) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone
PubChem CID172677849
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name[2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone
SMILESCn1nccc1Cc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
InChIInChI=1S/C29H36N6O2/c1-33-25(8-12-31-33)16-20-5-6-23-18-34(13-9-21(23)15-20)26-10-14-35(19-27(26)36)29(37)22-7-11-30-28(17-22)32-24-3-2-4-24/h5-8,11-12,15,17,24,26-27,36H,2-4,9-10,13-14,16,18-19H2,1H3,(H,30,32)/t26-,27-/m1/s1
InChIKeyKQBRZVZHHHSTLW-KAYWLYCHSA-N
XLogP3.00
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone (CID 172677849) is [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone is Cn1nccc1Cc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2.
What is the InChIKey of [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone?
The InChIKey is KQBRZVZHHHSTLW-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-33-25(8-12-31-33)16-20-5-6-23-18-34(13-9-21(23)15-20)26-10-14-35(19-27(26)36)29(37)22-7-11-30-28(17-22)32-24-3-2-4-24/h5-8,11-12,15,17,24,26-27,36H,2-4,9-10,13-14,16,18-19H2,1H3,(H,30,32)/t26-,27-/m1/s1.
What are the key properties of [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone?
[2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone has a molecular weight of 500.65 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 172677849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).