2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C40H57FN4O4 — CID 145258014

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.COCCNCc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccc(F)cc1C)C2
InChIInChI=1S/C36H47FN4O3.C4H10O/c1-24-18-30(37)9-8-28(24)22-40-14-10-26-19-27(6-7-29(26)23-40)34-32(21-38-13-17-44-5)39-25(2)31(20-33(42)43)35(34)41-15-11-36(3,4)12-16-41;1-4(2,3)5/h6-9,18-19,38H,10-17,20-23H2,1-5H3,(H,42,43);5H,1-3H3
InChIKeyMKRVCTJYFFNJQE-UHFFFAOYSA-N
MW676.92 g/mol
LogP6.83
Rot. Bonds11

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 145258014) has the molecular formula C40H57FN4O4 and a molecular weight of 676.92 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID145258014
Molecular FormulaC40H57FN4O4
Molecular Weight676.92 g/mol
Exact Mass676.44
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.COCCNCc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccc(F)cc1C)C2
InChIInChI=1S/C36H47FN4O3.C4H10O/c1-24-18-30(37)9-8-28(24)22-40-14-10-26-19-27(6-7-29(26)23-40)34-32(21-38-13-17-44-5)39-25(2)31(20-33(42)43)35(34)41-15-11-36(3,4)12-16-41;1-4(2,3)5/h6-9,18-19,38H,10-17,20-23H2,1-5H3,(H,42,43);5H,1-3H3
InChIKeyMKRVCTJYFFNJQE-UHFFFAOYSA-N
XLogP6.83
TPSA98.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.92
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 145258014) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.COCCNCc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccc(F)cc1C)C2.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The InChIKey is MKRVCTJYFFNJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN4O3.C4H10O/c1-24-18-30(37)9-8-28(24)22-40-14-10-26-19-27(6-7-29(26)23-40)34-32(21-38-13-17-44-5)39-25(2)31(20-33(42)43)35(34)41-15-11-36(3,4)12-16-41;1-4(2,3)5/h6-9,18-19,38H,10-17,20-23H2,1-5H3,(H,42,43);5H,1-3H3.
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 676.92 g/mol, XLogP of 6.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145258014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).