2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid

C42H51N7O3 — CID 135211886

IUPAC2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid
SMILESCc1nc(NCCCN2CCCCC2)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C42H51N7O3/c1-28-33(25-35(50)51)38(48-22-15-42(2,3)16-23-48)36(40(46-28)43-17-9-20-47-18-7-4-8-19-47)30-12-13-31-26-49(21-14-29(31)24-30)41-39-37(44-27-45-41)32-10-5-6-11-34(32)52-39/h5-6,10-13,24,27H,4,7-9,14-23,25-26H2,1-3H3,(H,43,46)(H,50,51)
InChIKeyGNUGFENIYLOQLD-UHFFFAOYSA-N
MW701.92 g/mol
LogP7.85
Rot. Bonds10

About 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid

2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid (PubChem CID 135211886) has the molecular formula C42H51N7O3 and a molecular weight of 701.92 g/mol. Its IUPAC name is 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid
PubChem CID135211886
Molecular FormulaC42H51N7O3
Molecular Weight701.92 g/mol
Exact Mass701.41
IUPAC Name2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid
SMILESCc1nc(NCCCN2CCCCC2)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C42H51N7O3/c1-28-33(25-35(50)51)38(48-22-15-42(2,3)16-23-48)36(40(46-28)43-17-9-20-47-18-7-4-8-19-47)30-12-13-31-26-49(21-14-29(31)24-30)41-39-37(44-27-45-41)32-10-5-6-11-34(32)52-39/h5-6,10-13,24,27H,4,7-9,14-23,25-26H2,1-3H3,(H,43,46)(H,50,51)
InChIKeyGNUGFENIYLOQLD-UHFFFAOYSA-N
XLogP7.85
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.92
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid (CID 135211886) is 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid is Cc1nc(NCCCN2CCCCC2)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid?
The InChIKey is GNUGFENIYLOQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N7O3/c1-28-33(25-35(50)51)38(48-22-15-42(2,3)16-23-48)36(40(46-28)43-17-9-20-47-18-7-4-8-19-47)30-12-13-31-26-49(21-14-29(31)24-30)41-39-37(44-27-45-41)32-10-5-6-11-34(32)52-39/h5-6,10-13,24,27H,4,7-9,14-23,25-26H2,1-3H3,(H,43,46)(H,50,51).
What are the key properties of 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid?
2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid has a molecular weight of 701.92 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid is sourced from PubChem (CID 135211886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).