methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

C32H32N2O5 — CID 126718770

IUPACmethyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)OCCO5)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H32N2O5/c1-32(2,3)19-29(35)34(30-26-11-9-25(31(36)37-4)17-24(26)13-14-33-30)20-21-5-7-22(8-6-21)23-10-12-27-28(18-23)39-16-15-38-27/h5-14,17-18H,15-16,19-20H2,1-4H3
InChIKeyLMUCSKBRTGLIPA-UHFFFAOYSA-N
MW524.62 g/mol
LogP6.43
Rot. Bonds6

About methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126718770) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126718770
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Namemethyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)OCCO5)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H32N2O5/c1-32(2,3)19-29(35)34(30-26-11-9-25(31(36)37-4)17-24(26)13-14-33-30)20-21-5-7-22(8-6-21)23-10-12-27-28(18-23)39-16-15-38-27/h5-14,17-18H,15-16,19-20H2,1-4H3
InChIKeyLMUCSKBRTGLIPA-UHFFFAOYSA-N
XLogP6.43
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (CID 126718770) is methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)OCCO5)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is LMUCSKBRTGLIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5/c1-32(2,3)19-29(35)34(30-26-11-9-25(31(36)37-4)17-24(26)13-14-33-30)20-21-5-7-22(8-6-21)23-10-12-27-28(18-23)39-16-15-38-27/h5-14,17-18H,15-16,19-20H2,1-4H3.
What are the key properties of methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).