4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C33H43N3O6 — CID 78122185

IUPAC4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCN(C)C1=O
InChIInChI=1S/C33H43N3O6/c1-22-18-25(6-10-29(22)42-17-15-36-31(37)12-14-34(3)33(36)40)21-35(20-24-4-7-26(8-5-24)32(38)39)23(2)27-9-11-30-28(19-27)13-16-41-30/h6,9-11,18-19,23-24,26H,4-5,7-8,12-17,20-21H2,1-3H3,(H,38,39)
InChIKeyCMRIQPKUNMUCST-UHFFFAOYSA-N
MW577.72 g/mol
LogP5.05
Rot. Bonds11

About 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 78122185) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID78122185
Molecular FormulaC33H43N3O6
Molecular Weight577.72 g/mol
Exact Mass577.32
IUPAC Name4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCN(C)C1=O
InChIInChI=1S/C33H43N3O6/c1-22-18-25(6-10-29(22)42-17-15-36-31(37)12-14-34(3)33(36)40)21-35(20-24-4-7-26(8-5-24)32(38)39)23(2)27-9-11-30-28(19-27)13-16-41-30/h6,9-11,18-19,23-24,26H,4-5,7-8,12-17,20-21H2,1-3H3,(H,38,39)
InChIKeyCMRIQPKUNMUCST-UHFFFAOYSA-N
XLogP5.05
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 78122185) is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCN(C)C1=O.
What is the InChIKey of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CMRIQPKUNMUCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-22-18-25(6-10-29(22)42-17-15-36-31(37)12-14-34(3)33(36)40)21-35(20-24-4-7-26(8-5-24)32(38)39)23(2)27-9-11-30-28(19-27)13-16-41-30/h6,9-11,18-19,23-24,26H,4-5,7-8,12-17,20-21H2,1-3H3,(H,38,39).
What are the key properties of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 577.72 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 78122185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).