[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone

C27H38N6O4 — CID 177373343

IUPAC[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone
SMILESCN(C)CCCOc1nc(NC2COC2)cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)n1
InChIInChI=1S/C27H38N6O4/c1-31(2)10-5-13-37-27-29-22(14-25(30-27)28-21-17-36-18-21)26(35)33-12-9-23(24(34)16-33)32-11-8-19-6-3-4-7-20(19)15-32/h3-4,6-7,14,21,23-24,34H,5,8-13,15-18H2,1-2H3,(H,28,29,30)/t23-,24-/m1/s1
InChIKeyWDAKELKHLDBFKR-DNQXCXABSA-N
MW510.64 g/mol
LogP1.25
Rot. Bonds9

About [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone

[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone (PubChem CID 177373343) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone
PubChem CID177373343
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Name[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone
SMILESCN(C)CCCOc1nc(NC2COC2)cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)n1
InChIInChI=1S/C27H38N6O4/c1-31(2)10-5-13-37-27-29-22(14-25(30-27)28-21-17-36-18-21)26(35)33-12-9-23(24(34)16-33)32-11-8-19-6-3-4-7-20(19)15-32/h3-4,6-7,14,21,23-24,34H,5,8-13,15-18H2,1-2H3,(H,28,29,30)/t23-,24-/m1/s1
InChIKeyWDAKELKHLDBFKR-DNQXCXABSA-N
XLogP1.25
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone?
The IUPAC name of [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone (CID 177373343) is [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone is CN(C)CCCOc1nc(NC2COC2)cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)n1.
What is the InChIKey of [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone?
The InChIKey is WDAKELKHLDBFKR-DNQXCXABSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-31(2)10-5-13-37-27-29-22(14-25(30-27)28-21-17-36-18-21)26(35)33-12-9-23(24(34)16-33)32-11-8-19-6-3-4-7-20(19)15-32/h3-4,6-7,14,21,23-24,34H,5,8-13,15-18H2,1-2H3,(H,28,29,30)/t23-,24-/m1/s1.
What are the key properties of [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone?
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone has a molecular weight of 510.64 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[3-(dimethylamino)propoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 177373343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).