2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

C35H36FN5O3 — CID 126587375

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccc(F)cc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C35H36FN5O3/c1-20-26(17-29(42)43)32(40-13-10-35(3,4)11-14-40)30(21(2)39-20)23-5-6-24-18-41(12-9-22(24)15-23)34-33-31(37-19-38-34)27-16-25(36)7-8-28(27)44-33/h5-8,15-16,19H,9-14,17-18H2,1-4H3,(H,42,43)
InChIKeyLDQLSEXUROEVSQ-UHFFFAOYSA-N
MW593.70 g/mol
LogP7.01
Rot. Bonds5

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 126587375) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
PubChem CID126587375
Molecular FormulaC35H36FN5O3
Molecular Weight593.70 g/mol
Exact Mass593.28
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccc(F)cc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C35H36FN5O3/c1-20-26(17-29(42)43)32(40-13-10-35(3,4)11-14-40)30(21(2)39-20)23-5-6-24-18-41(12-9-22(24)15-23)34-33-31(37-19-38-34)27-16-25(36)7-8-28(27)44-33/h5-8,15-16,19H,9-14,17-18H2,1-4H3,(H,42,43)
InChIKeyLDQLSEXUROEVSQ-UHFFFAOYSA-N
XLogP7.01
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (CID 126587375) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccc(F)cc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The InChIKey is LDQLSEXUROEVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O3/c1-20-26(17-29(42)43)32(40-13-10-35(3,4)11-14-40)30(21(2)39-20)23-5-6-24-18-41(12-9-22(24)15-23)34-33-31(37-19-38-34)27-16-25(36)7-8-28(27)44-33/h5-8,15-16,19H,9-14,17-18H2,1-4H3,(H,42,43).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 593.70 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 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-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126587375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).