2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C38H39N3O6 — CID 142442292

IUPAC2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCc1c(COc2cc3c(c(OCc4cncc(C#N)c4)c2)CN(CC(=O)OCC(C)C)CC3)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C38H39N3O6/c1-25(2)22-47-38(42)21-41-10-9-30-14-32(16-36(34(30)20-41)46-23-28-13-27(17-39)18-40-19-28)45-24-31-5-4-6-33(26(31)3)29-7-8-35-37(15-29)44-12-11-43-35/h4-8,13-16,18-19,25H,9-12,20-24H2,1-3H3
InChIKeySXEPKKUSYJYFRB-UHFFFAOYSA-N
MW633.75 g/mol
LogP6.42
Rot. Bonds11

About 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 142442292) has the molecular formula C38H39N3O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
PubChem CID142442292
Molecular FormulaC38H39N3O6
Molecular Weight633.75 g/mol
Exact Mass633.28
IUPAC Name2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCc1c(COc2cc3c(c(OCc4cncc(C#N)c4)c2)CN(CC(=O)OCC(C)C)CC3)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C38H39N3O6/c1-25(2)22-47-38(42)21-41-10-9-30-14-32(16-36(34(30)20-41)46-23-28-13-27(17-39)18-40-19-28)45-24-31-5-4-6-33(26(31)3)29-7-8-35-37(15-29)44-12-11-43-35/h4-8,13-16,18-19,25H,9-12,20-24H2,1-3H3
InChIKeySXEPKKUSYJYFRB-UHFFFAOYSA-N
XLogP6.42
TPSA103.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 142442292) is 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is Cc1c(COc2cc3c(c(OCc4cncc(C#N)c4)c2)CN(CC(=O)OCC(C)C)CC3)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The InChIKey is SXEPKKUSYJYFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O6/c1-25(2)22-47-38(42)21-41-10-9-30-14-32(16-36(34(30)20-41)46-23-28-13-27(17-39)18-40-19-28)45-24-31-5-4-6-33(26(31)3)29-7-8-35-37(15-29)44-12-11-43-35/h4-8,13-16,18-19,25H,9-12,20-24H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 633.75 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 142442292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).